| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044301
BDB044301
|
Boc-Pro-Phe-His-Sta-Ile-Phe-OCH3
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
|
C49H71N9O10 946.160000 |
DSVQRMSFICCUBT-XMNRBOMGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022908; PubChem:CID44373872
|
Local ready
Direct docking supported
|
|
E3L044302
BDB044302
|
Boc-Pro[CH2O]Phe-His-Sta-Ile-Amp
CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)OC[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
|
C45H67N9O8 862.086000 |
PTJTUNHXRWZMOF-IZXQIJGASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022909; PubChem:CID44373947
|
Local ready
Direct docking supported
|
|
E3L044303
BDB044303
|
Pro-His-Pro-Phe-His-Leu[CH2O]Ala-Ile-His-D-Lys
CC[C@H](C)[C@H](NC(=O)[C@H](C)OC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O
|
C58H86N16O11 1183.427000 |
GQFJXPWEFAOJFS-QWKGJOGLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022910; PubChem:CID44373896
|
Local ready
Direct docking supported
|
|
E3L044304
BDB044304
|
Pro-His-Pro-Phe-His-Leu[CH2O]Val-Ile-His-D-Lys
CC[C@H](C)[C@H](NC(=O)[C@@H](OC[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O
|
C60H90N16O11 1211.481000 |
FDRYDUFGPPIMEO-BFNWPSDFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022911; PubChem:CID44373703
|
Local ready
Direct docking supported
|
|
E3L044305
BDB044305
|
BDBM50022927
CN(C)C[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
|
C23H30N6O 406.534000 |
COBZZNVRTKQJFM-FQEVSTJZSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022927; PubChem:CID90645541
|
Local ready
Direct docking supported
|
|
E3L044306
BDB044306
|
BDBM50022929
CN(C)CC[C@@H](c1cccc(Cl)c1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
|
C24H31ClN6O 455.006000 |
PGNRWZCKDIYZQF-NRFANRHFSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022929; PubChem:CID90645542
|
Local ready
Direct docking supported
|
|
E3L044307
BDB044307
|
BDBM50022930
CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CCS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
|
C23H29N5O3S 455.584000 |
GLURFGLYQHSJCV-FQEVSTJZSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022930; PubChem:CID90645543
|
Local ready
Direct docking supported
|
|
E3L044308
BDB044308
|
BDBM50022931
CC12Cc3[nH]nc(C(=O)Nc4cnn(Cc5ccccc5)c4)c3CC1C2
|
C20H21N5O 347.422000 |
CZAHTSYZRWGJOH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022931; PubChem:CID73292907
|
Local ready
Direct docking supported
|
|
E3L044309
BDB044309
|
Gne-9822
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
|
C24H32N6O 420.561000 |
XFYUTGIEFKGWND-NRFANRHFSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022932; PubChem:CID74983355
|
Local ready
Direct docking supported
|
|
E3L044310
BDB044310
|
BDBM50022933
CC1(C)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
|
C20H23N5O 349.438000 |
CMSVKLVKNBMOSI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022933; PubChem:CID73292576
|
Local ready
Direct docking supported
|
|
E3L044311
BDB044311
|
BDBM50022934
Cc1cccc([C@H](CCN(C)C)n2cc(NC(=O)c3n[nH]c4c3CCC(C)(C)C4)cn2)c1
|
C25H34N6O 434.588000 |
IXJCBGOCROYMTK-QFIPXVFZSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022934; PubChem:CID90645544
|
Local ready
Direct docking supported
|
|
E3L044312
BDB044312
|
BDBM50022935
CN(C)CC[C@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
|
C24H32N6O 420.561000 |
XFYUTGIEFKGWND-OAQYLSRUSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022935; PubChem:CID90645545
|
Local ready
Direct docking supported
|
|
E3L044313
BDB044313
|
BDBM50022936
CC1CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
|
C19H21N5O 335.411000 |
DTMLASFEUYRUGI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022936; PubChem:CID90036766
|
Local ready
Direct docking supported
|
|
E3L044314
BDB044314
|
BDBM50022937
CC1(CO)CCc2c(C(=O)Nc3cnn(Cc4ccccc4)c3)n[nH]c2C1
|
C20H23N5O2 365.437000 |
SXIQTGHCRRJBCG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022937; PubChem:CID73292746
|
Local ready
Direct docking supported
|
|
E3L044315
BDB044315
|
H-Pro-His-Pro-Phe-His-Phe-Phe-Val-Tyr-D-Lys-OH
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O
|
C69H87N15O12 1318.548000 |
AIRMFERKNRDUKD-WPNIJPGZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022938; PubChem:CID44278393
|
Local ready
Direct docking supported
|
|
E3L044316
BDB044316
|
BDBM50022939
N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4c3CCCC4)cn2)c1
|
C19H18N6O 346.394000 |
VXUZVATZVGRSHS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022939; PubChem:CID90036498
|
Local ready
Direct docking supported
|
|
E3L044317
BDB044317
|
BDBM50022940
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCNCC4)c3)n[nH]c2C1
|
C25H32N6O 432.572000 |
ILYQIAVPXLQYSF-HSZRJFAPSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022940; PubChem:CID90645546
|
Local ready
Direct docking supported
|
|
E3L044318
BDB044318
|
BDBM50022941
O=C(Nc1cnn(Cc2ccccc2)c1)c1n[nH]c2c1CC1CC1C2
|
C19H19N5O 333.395000 |
SPABBLGEKOWLOG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50022941; PubChem:CID73292749
|
Local ready
Direct docking supported
|
|
E3L044319
BDB044319
|
BDBM50022942
O=C(N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CO)OCc1ccccc1
|
C37H39N5O6 649.748000 |
NCRYZVVKCQAARP-CUPIEXAXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022942; PubChem:CID90663558
|
Local ready
Direct docking supported
|
|
E3L044320
BDB044320
|
BDBM50022943
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
|
C44H64N8O7 817.045000 |
FSBRFHWWWGKJDR-YABAZIRISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022943
|
Local ready
Direct docking supported
|