| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053161
BDB053161
|
Me-Glu-Thr-thionoAla-Val-OH
CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=S)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
|
C18H32N4O7S 448.542000 |
VDXQDDDGHXNQIL-WTNWGCMGSA-N | P78352 | Disks large homolog 4 |
BindingDB, PubChem
BindingDB:BDBM50339564; PubChem:CID51350544
|
Local ready
Direct docking supported
|
|
E3L053162
BDB053162
|
Me-Glu-thionoThr-Ala-Val-OH
CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=S)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
|
C18H32N4O7S 448.542000 |
LLGIRDXPUOIBDJ-WTNWGCMGSA-N | P78352 | Disks large homolog 4 |
BindingDB, PubChem
BindingDB:BDBM50339565; PubChem:CID51350671
|
Local ready
Direct docking supported
|
|
E3L053163
BDB053163
|
Me-thionoGlu-Thr-Ala-Val-OH
CN[C@@H](CCC(=O)O)C(=S)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
|
C18H32N4O7S 448.542000 |
PIHVBZSTKQZTFB-WTNWGCMGSA-N | P78352 | Disks large homolog 4 |
BindingDB, PubChem
BindingDB:BDBM50339566; PubChem:CID51350797
|
Local ready
Direct docking supported
|
|
E3L053164
BDB053164
|
BDBM50339567
CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
|
C25H44N4O7S 544.715000 |
XVBZEYLAAISIDP-OKSLILNBSA-N | P78352 | Disks large homolog 4 |
BindingDB
BindingDB:BDBM50339567
|
Local ready
Direct docking supported
|
|
E3L053165
BDB053165
|
naphth-2-ylethyl-Glu-Thr-thionoAla-Val-OH
CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
|
C29H40N4O7S 588.727000 |
NISYTZQXMHYJCD-VFFNRDDGSA-N | P78352 | Disks large homolog 4 |
BindingDB, PubChem
BindingDB:BDBM50339568; PubChem:CID51350909
|
Local ready
Direct docking supported
|
|
E3L053166
BDB053166
|
BDBM50339569
CC(C)[C@H](NC(=S)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
|
C25H36Cl2N4O7S 607.557000 |
MQVRLOSWHOLIPR-QAJIRISXSA-N | P78352 | Disks large homolog 4 |
BindingDB
BindingDB:BDBM50339569
|
Local ready
Direct docking supported
|
|
E3L053167
BDB053167
|
4-Methoxybenzamide
COc1ccc(C(N)=O)cc1
|
C8H9NO2 151.165000 |
GUCPYIYFQVTFSI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50340090; PubChem:CID76959
|
Local ready
Direct docking supported
|
|
E3L053168
BDB053168
|
BDBM50340121
COc1cc(Nc2nccc(Nc3cnc4ccccc4c3)n2)cc(OC)c1OC
|
C22H21N5O3 403.442000 |
FHDPQTHZTKXVCW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50340121; PubChem:CID10179293
|
Local ready
Direct docking supported
|
|
E3L053169
BDB053169
|
BDBM50340143
c1ccc2ncc(Nc3ccnc(Nc4ccc(OCCCN5CCCCC5)cc4)n3)cc2c1
|
C27H30N6O 454.578000 |
FXDWNCFVVOSWKM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50340143; PubChem:CID10275985
|
Local ready
Direct docking supported
|
|
E3L053170
BDB053170
|
BDBM50340406
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC#N)CC2)c1
|
C41H49Cl2N3O5 734.765000 |
PRAXUIQVVJSJMP-XDSPJLLDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340406
|
Local ready
Direct docking supported
|
|
E3L053171
BDB053171
|
BDBM50340407
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCOC)c1
|
C38H48Cl2N2O6 699.716000 |
XFJSBMXXKPHIIX-NOCHOARKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50340407; PubChem:CID54580283
|
Local ready
Direct docking supported
|
|
E3L053172
BDB053172
|
BDBM50340408
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCN(C)C)c1
|
C39H51Cl2N3O5 712.759000 |
GLYFGYIXZOBFGF-GPOMZPHUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50340408; PubChem:CID24953519
|
Local ready
Direct docking supported
|
|
E3L053173
BDB053173
|
BDBM50340409
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCNS(C)(=O)=O)c1
|
C39H51Cl2N3O7S 776.824000 |
TYDNACGHSINKSF-GPOMZPHUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340409
|
Local ready
Direct docking supported
|
|
E3L053174
BDB053174
|
BDBM50340410
CCNC(=O)NCCCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
|
C41H54Cl2N4O6 769.811000 |
QSMZHNDKHVVMTF-XDSPJLLDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50340410; PubChem:CID54587171
|
Local ready
Direct docking supported
|
|
E3L053175
BDB053175
|
BDBM50340411
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)O)c1
|
C39H50Cl2N2O6 713.743000 |
VHSIEYYFBUUDJV-NOCHOARKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50340411; PubChem:CID24953170
|
Local ready
Direct docking supported
|
|
E3L053176
BDB053176
|
BDBM50340412
CCOC(=O)[C@H]1C[C@@H]1COc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
|
C42H52Cl2N2O7 767.791000 |
QDNROJXIPJKYJU-CEBSZYIUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340412
|
Local ready
Direct docking supported
|
|
E3L053177
BDB053177
|
BDBM50340413
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)O)c1
|
C40H48Cl2N2O7 739.737000 |
CGKWKTZGGPMTQN-AQZQMVTRSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340413
|
Local ready
Direct docking supported
|
|
E3L053178
BDB053178
|
BDBM50340414
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(CC(=O)O)CC2)c1
|
C41H50Cl2N2O7 753.764000 |
ZPWZLFQVLHYFSM-GPOMZPHUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340414
|
Local ready
Direct docking supported
|
|
E3L053179
BDB053179
|
BDBM50340415
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC(C)(C)C(=O)O)c1
|
C40H50Cl2N2O7 741.753000 |
KVNPGGYBLPCJSE-NOCHOARKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340415
|
Local ready
Direct docking supported
|
|
E3L053180
BDB053180
|
BDBM50340416
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC(C)(C)C(=O)O)c1
|
C41H52Cl2N2O7 755.780000 |
MVXIVGJQLGJBTD-GPOMZPHUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340416
|
Local ready
Direct docking supported
|