| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L043221
BDB043221
|
BDBM50004230
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(C#N)cc3)n2)n[nH]1
|
C20H23N9 389.467000 |
KGYVTIPESOORDH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004230; PubChem:CID72194400
|
Local ready
Direct docking supported
|
|
E3L043222
BDB043222
|
BDBM50004231
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)n[nH]1
|
C19H25N9O2S 443.537000 |
RREAWCDQHHDDOO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004231; PubChem:CID90654772
|
Local ready
Direct docking supported
|
|
E3L043223
BDB043223
|
BDBM50004232
Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
|
C18H20N8O3 396.411000 |
PTNJQVVLYMGNAG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004232; PubChem:CID72194399
|
Local ready
Direct docking supported
|
|
E3L043224
BDB043224
|
BDBM50004234
COC(=O)c1ccc(Nc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1Cl
|
C21H25ClN8O2 456.938000 |
VSNAFBXUZUBZJH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004234; PubChem:CID72194671
|
Local ready
Direct docking supported
|
|
E3L043225
BDB043225
|
BDBM50004236
COC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
|
C22H28N8O2 436.520000 |
BOFOMRJODJQCEL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004236; PubChem:CID90654773
|
Local ready
Direct docking supported
|
|
E3L043226
BDB043226
|
BDBM50004237
COC(=O)c1ccc(CNc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
|
C21H25N7O3 423.477000 |
OFBOOOMUWBLEBF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50004237; PubChem:CID72194107
|
Local ready
Direct docking supported
|
|
E3L043227
BDB043227
|
BDBM50004397
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NCc1ccncc1
|
C38H53N7O6S 735.952000 |
IJKDEJYTYFVZEY-YRCZKMHPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004397
|
Local ready
Direct docking supported
|
|
E3L043228
BDB043228
|
BDBM50004398
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)NC1CN2CCC1CC2
|
C39H59N7O6S 754.011000 |
PGNVZOWWCORLLI-HTFLNRIMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004398
|
Local ready
Direct docking supported
|
|
E3L043229
BDB043229
|
BDBM50004399
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
|
C38H59N7O9S 789.997000 |
YPLVCNVMFLYOTL-YRCZKMHPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004399
|
Local ready
Direct docking supported
|
|
E3L043230
BDB043230
|
BDBM50004400
CC(C)(C)S(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NCCN1CCOCC1
|
C37H58N6O9S2 795.038000 |
RHHGJPFVWVSRCI-YRCZKMHPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004400
|
Local ready
Direct docking supported
|
|
E3L043231
BDB043231
|
BDBM50004401
CCOC(=O)[C@@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C38H59N5O7S 729.985000 |
PVTFSFOLZGVZIC-PMUGGPHNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004401
|
Local ready
Direct docking supported
|
|
E3L043232
BDB043232
|
BDBM50004402
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1CCN(Cc2ccccc2)CC1
|
C44H63N7O8S 850.096000 |
OTGFUFFEOQCMME-GTKRZRNESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004402
|
Local ready
Direct docking supported
|
|
E3L043233
BDB043233
|
BDBM50004403
CCOC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C34H51N5O7S 673.877000 |
PNKQRYWWLVUNQN-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50004403; PubChem:CID15673236
|
Local ready
Direct docking supported
|
|
E3L043234
BDB043234
|
BDBM50004404
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)CC(=O)NC1C[N+]2([O-])CCC1CC2
|
C39H59N7O9S 802.008000 |
CFQJOCYCVRMDEC-JMCMPXHESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004404
|
Local ready
Direct docking supported
|
|
E3L043235
BDB043235
|
BDBM50004405
CN1CCN(C(=O)CSC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
|
C37H57N7O6S 727.973000 |
PGEVIHBMXCRGGJ-YDPTYEFTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004405
|
Local ready
Direct docking supported
|
|
E3L043236
BDB043236
|
BDBM50004406
CC(C)CC(C(=O)NCCN1CCOCC1)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C42H67N7O9S 846.105000 |
XYHGSCQMKHVELZ-CRDZJPMBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004406
|
Local ready
Direct docking supported
|
|
E3L043237
BDB043237
|
BDBM50004407
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSCC(=O)O
|
C32H47N5O7S 645.823000 |
ZUFLKCVDEABOFS-FWEHEUNISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50004407; PubChem:CID15673234
|
Local ready
Direct docking supported
|
|
E3L043238
BDB043238
|
BDBM50004408
CC(C)CC(SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN1CCOCC1
|
C42H67N7O7S 814.107000 |
UMCCGPMTQQAPPI-CRDZJPMBSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004408
|
Local ready
Direct docking supported
|
|
E3L043239
BDB043239
|
BDBM50004409
CN1CCN(C(=O)CS(=O)(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
|
C37H57N7O8S 759.971000 |
SJYFMYYDKCEPKC-YDPTYEFTSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004409
|
Local ready
Direct docking supported
|
|
E3L043240
BDB043240
|
BDBM50004410
CC(C)CC(C(=O)NCCN1CCOCC1)[S+]([O-])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C42H67N7O8S 830.106000 |
NBIRSMNKLQGFQM-NVWQRDAZSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50004410
|
Local ready
Direct docking supported
|