Header

DISCO logo

Home Targets Generate Help

Benchmark Targets

The default benchmark contains 95 targets selected from the DUD-E Targets list. The targets are presented and described here. You may generate your own benchmark or specialized crossdocking dataset using the Generate tab. Please reference DUD-E for more information regarding the targets. Specifically,  see the DUDE wiki page for documentation and discussion.


# Target Name DUD-E Receptor Description Ligands Docking Receptor Successful Dock Average Min RMSD Difficulty Download
1THB1Q4X (pdb)Thyroid hormone receptor beta-1141Q4X (pdb)100.0%0.68+/-0.16EasySuccessful   All
2WEE11X8B (pdb)Serine/threonine-protein kinase WEE182IO6 (pdb)100.0%0.75+/-0.5EasySuccessful   All
3KITH2B8T (pdb)Thymidine kinase22UZ3 (pdb)100.0%0.98+/-0.45EasySuccessful   All
4ADRB13ZPQ (pdb)Beta-1 adrenergic receptor153ZPQ (pdb)100.0%1.02+/-0.49EasySuccessful   All
5MCR3VHU (pdb)Mineralocorticoid receptor183VHU (pdb)100.0%0.61+/-0.27EasySuccessful   All
6GCR3K23 (pdb)Glucocorticoid receptor173K23 (pdb)100.0%1.27+/-0.45EasySuccessful   All
7HMDH1HWJ (pdb)HMG-CoA reductase193CDB (pdb)100.0%0.98+/-0.25EasySuccessful   All
8ADRB22RH1 (pdb)Beta-2 adrenergic receptor92RH1 (pdb)100.0%1.04+/-0.46EasySuccessful   All
9PA2GA1DB5 (pdb)Phospholipase A2 group IIA81KVO (pdb)100.0%1.14+/-0.59EasySuccessful   All
10NRAM1A4Q (pdb)Neuraminidase121B9V (pdb)100.0%0.94+/-0.5EasySuccessful   All
11DEF1BSK (pdb)Peptide deformylase101G2A (pdb)100.0%1.0+/-0.22EasySuccessful   All
12ANDR1Z95 (pdb)Androgen Receptor923B68 (pdb)98.4%0.86+/-0.53EasySuccessful   All
13ESR21NDE (pdb)Estrogen receptor beta321NDE (pdb)93.3%1.13+/-0.46EasySuccessful   All
14PRGR1E3K (pdb)Progesterone receptor181SR7 (pdb)92.3%1.04+/-0.44EasySuccessful   All
15ESR11UOM (pdb)Estrogen receptor alpha1042AYR (pdb)90.4%1.61+/-2.28EasySuccessful   All
16FA102Y82 (pdb)Coagulation factor X1041NFU (pdb)90.2%1.22+/-0.6EasySuccessful   All
17XIAP3HL5 (pdb)Inhibitor of apoptosis protein 3213HL5 (pdb)90.0%1.39+/-0.88EasySuccessful   All
18KIF113L9H (pdb)Kinesin-like protein 1323L9H (pdb)88.9%1.57+/-1.8EasySuccessful   All
19RXRA1FBY (pdb)Retinoid X receptor alpha421MV9 (pdb)88.2%1.18+/-0.92EasySuccessful   All
20GLCM2V3F (pdb)Beta-glucocerebrosidase92XWE (pdb)85.7%1.31+/-0.53EasySuccessful   All
21RENI3VYE (pdb)Renin462V12 (pdb)85.3%1.85+/-1.9EasySuccessful   All
22HIVRT1C1B (pdb)Human immunodeficiency virus type 1 reverse transcriptase1691C1B (pdb)85.1%1.72+/-1.78EasySuccessful   All
23TGFR13GXL (pdb)TGF-beta receptor type I153GXL (pdb)81.8%1.7+/-1.71EasySuccessful   All
24MAPK23KGA (pdb)MAP kinase-activated protein kinase 2133M2W (pdb)81.8%1.99+/-1.76EasySuccessful   All
25UROK1OWD (pdb)Urokinase-type plasminogen activator141U6Q (pdb)81.8%1.92+/-1.78EasySuccessful   All
26VGFR23EWH (pdb)Vascular endothelial growth factor receptor 2243EWH (pdb)80.0%1.94+/-1.84EasySuccessful   All
27PNPH2ON6 (pdb)Purine nucleoside phosphorylase62ON6 (pdb)80.0%1.18+/-0.88EasySuccessful   All
28CAH21BNU (pdb)Carbonic anhydrase II2421CNW (pdb)79.7%1.61+/-1.41EasySuccessful   All
29GRIA24IGT (pdb)Glutamate receptor ionotropic AMPA 2841SYI (pdb)79.2%1.57+/-1.54EasySuccessful   All
30TRY11YP9 (pdb)Trypsin I1691YP9 (pdb)78.3%inf+/-nanEasySuccessful   All
31JAK24C61 (pdb)Tyrosine-protein kinase JAK2484C61 (pdb)77.4%1.91+/-1.59EasySuccessful   All
32FKB1A1BKF (pdb)FK506-binding protein 1A262FKE (pdb)76.5%2.6+/-2.78EasySuccessful   All
33LKHA43FUK (pdb)Leukotriene A4 hydrolase393CHP (pdb)76.5%1.64+/-1.24EasySuccessful   All
34THRB2CF8 (pdb)Thrombin2162CF8 (pdb)75.8%1.75+/-1.49EasySuccessful   All
35ROCK13D9V (pdb)Rho-associated protein kinase 1122ETK (pdb)75.0%1.53+/-1.19EasySuccessful   All
36PARP11UK0 (pdb)Poly [ADP-ribose] polymerase-1174L6S (pdb)75.0%2.28+/-1.94EasySuccessful   All
37PGH11IGX (pdb)Cyclooxygenase-1193KK6 (pdb)73.3%1.99+/-1.9MediumSuccessful   All
38AKT13QKM (pdb)Serine/threonine-protein kinase AKT113QKM (pdb)70.0%2.18+/-2.12MediumSuccessful   All
39PLK14J52 (pdb)Serine/threonine-protein kinase PLK1104J52 (pdb)70.0%1.97+/-2.35MediumSuccessful   All
40HDAC23MAX (pdb)Histone deacetylase 233MAX (pdb)66.7%2.87+/-3.49MediumSuccessful   All
41PPARA1K7L (pdb)Peroxisome proliferator-activated receptor alpha151K7L (pdb)66.7%3.34+/-3.5MediumSuccessful   All
42PDE5A1XP0 (pdb)Phosphodiesterase 5A261XP0 (pdb)66.7%2.01+/-1.3MediumSuccessful   All
43PPARD2J14 (pdb)Peroxisome proliferator-activated receptor delta213D5F (pdb)66.7%2.64+/-2.22MediumSuccessful   All
44FA74ISH (pdb)Coagulation factor VII424NA9 (pdb)66.7%2.24+/-1.54MediumSuccessful   All
45HIVPR1XL2 (pdb)Human immunodeficiency virus type 1 protease3941HVR (pdb)66.2%2.04+/-1.52MediumSuccessful   All
46ABL11OPJ (pdb)Tyrosine-protein kinase ABL393GVU (pdb)63.3%5.19+/-5.84MediumSuccessful   All
47HS90A1UYH (pdb)Heat shock protein HSP 90-alpha1751UYH (pdb)63.1%2.26+/-1.98MediumSuccessful   All
48HIVIN3NF7 (pdb)Human immunodeficiency virus type 1 integrase83NF8 (pdb)62.5%2.13+/-1.60MediumSuccessful   All
49HXK43GOI (pdb)Hexokinase type IV243VF6 (pdb)61.5%3.02+/-2.18MediumSuccessful   All
50ADA1NDV (pdb)Adenosine deaminase151NDV (pdb)61.5%2.54+/-1.8MediumSuccessful   All
51CDK21H00 (pdb)Cyclin-dependent kinase 23101URW (pdb)61.0%2.22+/-1.36MediumSuccessful   All
52CSF1R2I0Y (pdb)Macrophage colony stimulating factor receptor123DPK (pdb)60.0%2.75+/-2.61MediumSuccessful   All
53MK142PUU (pdb)MAP kinase p38 alpha1762PUU (pdb)59.3%2.68+/-2.2MediumSuccessful   All
54GRIK14DLD (pdb)Glutamate receptor ionotropic kainate 1232PBW (pdb)59.1%2.43+/-1.53MediumSuccessful   All
55BRAF1UWH (pdb)Serine/threonine-protein kinase B-raf461UWJ (pdb)58.1%2.58+/-2.04MediumSuccessful   All
56PGH23HS7 (pdb)Cyclooxygenase-2303HS6 (pdb)57.9%2.24+/-1.58MediumSuccessful   All
57DPP42I78 (pdb)Dipeptidyl peptidase IV712I78 (pdb)57.6%2.56+/-2.17MediumSuccessful   All
58MP2K13ZM4 (pdb)Dual specificity mitogen-activated protein kinase kinase 183ZM4 (pdb)57.1%3.8+/-4.13MediumSuccessful   All
59TRYB14A6L (pdb)Tryptase beta-1134A6L (pdb)57.1%6.16+/-6.03MediumSuccessful   All
60ADA173G42 (pdb)ADAM17123LEA (pdb)54.5%3.5+/-3.4MediumSuccessful   All
61LCK3B2W (pdb)Tyrosine-protein kinase LCK323BYM (pdb)52.6%2.35+/-1.62MediumSuccessful   All
62MK013I60 (pdb)MAP kinase ERK2693I60 (pdb)52.0%2.8+/-1.93MediumSuccessful   All
63PTN12ZN7 (pdb)Protein-tyrosine phosphatase 1B742ZN7 (pdb)50.7%3.16+/-2.89MediumSuccessful   All
64PUR21NJS (pdb)GAR transformylase94EW3 (pdb)50.0%2.78+/-2.58MediumSuccessful   All
65MET2WKM (pdb)Hepatocyte growth factor receptor492WKM (pdb)50.0%4.72+/-4.11MediumSuccessful   All
66ACE2OC2 (pdb)Angiotensin-converting enzyme83BKK (pdb)50.0%3.21+/-2.89MediumSuccessful   All
67ACES1ZGB (pdb)Acetylcholinesterase412CEK (pdb)50.0%2.2+/-1.92MediumSuccessful   All
68AKT22X39 (pdb)Serine/threonine-protein kinase AKT2102X39 (pdb)50.0%3.19+/-2.11MediumSuccessful   All
69HDAC83SFF (pdb)Histone deacetylase 873SFH (pdb)50.0%2.83+/-2.49MediumSuccessful   All
70TYSY1BID (pdb)Thymidylate synthase111BID (pdb)50.0%3.74+/-3.51MediumSuccessful   All
71FAK12JKM (pdb)Focal adhesion kinase 1212JKM (pdb)47.1%4.02+/-3.78MediumSuccessful   All
72FABP41TOW (pdb)Fatty acid binding protein adipocyte221G74 (pdb)46.7%2.73+/-1.66MediumSuccessful   All
73FPPS2F94 (pdb)Farnesyl diphosphate synthase302F94 (pdb)46.2%1.86+/-0.79MediumSuccessful   All
74MMP133LJZ (pdb)Matrix metalloproteinase 13284JPA (pdb)45.5%4.63+/-3.9MediumSuccessful   All
75DYR1MVT (pdb)Dihydrofolate reductase111PD9 (pdb)45.5%3.06+/-2.25MediumSuccessful   All
76ITAL1RD4 (pdb)Leukocyte adhesion glycoprotein LFA-1 alpha131RD4 (pdb)41.7%3.25+/-1.94MediumSuccessful   All
77MK102B1P (pdb)c-Jun N-terminal kinase 3592B1P (pdb)40.4%3.47+/-2.45MediumSuccessful   All
78KIT1T46 (pdb)Stem cell growth factor receptor61T46 (pdb)40.0%3.81+/-2.24MediumSuccessful   All
79SRC3TZ7 (pdb)Tyrosine-protein kinase SRC483TZ7 (pdb)37.1%3.27+/-2.43MediumSuccessful   All
80IGF1R3I81 (pdb)Insulin-like growth factor I receptor133NW5 (pdb)36.4%4.17+/-2.87MediumSuccessful   All
81BACE13L5D (pdb)Beta-secretase 12623LPK (pdb)35.5%3.59+/-2.23HardSuccessful   All
82CP2C91R9O (pdb)Cytochrome P450 2C931R9O (pdb)33.3%8.24+/-5.50HardSuccessful   All
83ALDR2HV5 (pdb)Aldose reductase32HV5 (pdb)33.3%10.01+/-6.3HardSuccessful   All
84SAHH1LI4 (pdb)Adenosylhomocysteinase31LI4 (pdb)33.3%11.45+/-7.9HardSuccessful   All
85AOFB1S3B (pdb)Monoamine oxidase B31S3B (pdb)33.3%14.37+/-9.1HardSuccessful   All
86EGFR2ITZ (pdb)Epidermal growth factor receptor erbB1812ITZ (pdb)33.3%3.68+/-2.17HardSuccessful   All
87AMPC3GSG (pdb)Beta-lactamase593GSG (pdb)30.6%3.0+/-1.5HardSuccessful   All
88PPARG3G9E (pdb)Peroxisome proliferator-activated receptor gamma1163G9E (pdb)29.4%4.11+/-2.59HardSuccessful   All
89PYGM1C8K (pdb)Muscle glycogen phosphorylase183EBP (pdb)28.6%4.56+/-4.3HardSuccessful   All
90FNTA1KZO (pdb)Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit233EU5 (pdb)28.6%5.25+/-2.82HardSuccessful   All
91PYRD1D3G (pdb)Dihydroorotate dehydrogenase41D3G (pdb)25.0%4.52+/-3.03Very HardSuccessful   All
92CASP31RHJ (pdb)Caspase-3212CNK (pdb)11.1%4.58+/-1.93Very HardSuccessful   All
93CXCR43ODU (pdb)C-X-C chemokine receptor type 443OE8 (pdb)0.0%2.71+/-0.49Very HardSuccessful   All
94AA2AR3EML (pdb)Adenosine A2a receptor23EML (pdb)0.0%8.29+/-0.11Very HardSuccessful   All
95CP3A43NXU (pdb)Cytochrome P450 3A473NXU (pdb)0.0%7.67+/-1.86Very HardSuccessful   All

Cross Docking Benchmark is provided by the Camacho Laboratory at University of Pittsburgh and is developed by Shayne Wierbowski of the University of Scranton and Jim Zheng of the University of Pittsburgh.

Scripts and website content © 2022 Shayne Wierbowski - University of Scranton. Website content © 2022 Jim Zheng - University of Pittsburgh. All rights reserved.