| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L056001
BDB056001
|
BDBM50434444
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1cccnc1
|
C26H36ClN5O3 502.059000 |
AAUPEPMDPIODPY-RRPUWOKSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50434444; PubChem:CID66645388
|
Local ready
Direct docking supported
|
|
E3L056002
BDB056002
|
BDBM50434445
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccn1
|
C26H36ClN5O3 502.059000 |
HXIYKPJHHVMGIL-VCOUNFBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50434445; PubChem:CID66645862
|
Local ready
Direct docking supported
|
|
E3L056003
BDB056003
|
BDBM50434446
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)Nc1ccccc1
|
C27H37ClN4O3 501.071000 |
KLOZPKKHAXWVGF-SSPYTLHUSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50434446; PubChem:CID66645695
|
Local ready
Direct docking supported
|
|
E3L056004
BDB056004
|
BDBM50434447
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1CCOCC1
|
C26H41ClN4O4 509.091000 |
ZROJSPHNVWGAGN-RRPUWOKSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50434447; PubChem:CID66645660
|
Local ready
Direct docking supported
|
|
E3L056005
BDB056005
|
BDBM50434448
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)N[C@H]1CC[C@H](O)CC1
|
C27H43ClN4O4 523.118000 |
ZZNVPENNFDLTGQ-RNDDGGPQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50434448
|
Local ready
Direct docking supported
|
|
E3L056006
BDB056006
|
BDBM50434449
Cc1ccc(F)cc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)CC1=O
|
C27H43FN4O5 522.662000 |
BYMUMVOKBZDVAY-ONTIZHBOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50434449; PubChem:CID71659995
|
Local ready
Direct docking supported
|
|
E3L056007
BDB056007
|
BDBM50434450
COC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(C)C
|
C27H43ClN4O5 539.117000 |
YVMULRMGHZWOMN-VCOUNFBDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50434450; PubChem:CID66645985
|
Local ready
Direct docking supported
|
|
E3L056008
BDB056008
|
BDBM50434604
CCNC(=O)Nc1ccc(-c2cc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[nH]n2)cc1
|
C24H29N7O2 447.543000 |
ZTCBHJYWVCQSHJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434604; PubChem:CID70654866
|
Local ready
Direct docking supported
|
|
E3L056009
BDB056009
|
BDBM50434605
CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(NC(=O)Nc5ccccc5)cc4)n[nH]3)cc2)CC1
|
C28H29N7O2 495.587000 |
YGMCKHXDPSZHKE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434605; PubChem:CID70654476
|
Local ready
Direct docking supported
|
|
E3L056010
BDB056010
|
BDBM50434607
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cc(N2CCNCC2)n1
|
C26H28ClN9O 518.025000 |
PLOGBNQOJBYSRB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434607; PubChem:CID71659355
|
Local ready
Direct docking supported
|
|
E3L056011
BDB056011
|
BDBM50434608
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCNCC2)n1
|
C27H34N10O2 530.637000 |
DCPLEPZZUMGUJX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434608; PubChem:CID73353451
|
Local ready
Direct docking supported
|
|
E3L056012
BDB056012
|
BDBM50434609
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
|
C29H38N10O3 574.690000 |
PJQVRCVOTATLHM-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434609; PubChem:CID60199003
|
Local ready
Direct docking supported
|
|
E3L056013
BDB056013
|
BDBM50434610
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(CCO)CC2)n1
|
C26H32N10O3 532.609000 |
JFOZUFLYZRDCRJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434610; PubChem:CID71659227
|
Local ready
Direct docking supported
|
|
E3L056014
BDB056014
|
BDBM50434611
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
|
C28H36N10O2 544.664000 |
CTKQPPMTGQKFRE-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434611; PubChem:CID70654979
|
Local ready
Direct docking supported
|
|
E3L056015
BDB056015
|
BDBM50434612
Cc1nc(Nc2cc(-c3ccc(CNC(=O)Nc4cc(C)on4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
|
C25H30N10O2 502.583000 |
RUZPCSRYDHCWLB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434612; PubChem:CID70660524
|
Local ready
Direct docking supported
|
|
E3L056016
BDB056016
|
BDBM50434613
Cc1nc(Nc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)n[nH]2)cc(N2CCN(C)CC2)n1
|
C26H29N9O 483.580000 |
ZQVJTXFHNNTZEH-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434613; PubChem:CID70654826
|
Local ready
Direct docking supported
|
|
E3L056017
BDB056017
|
BDBM50434614
CN1CCN(Cc2ccc(C(=O)Nc3cc(-c4ccc(CNC(=O)Nc5cc(C(C)(C)C)on5)cc4)n[nH]3)cc2)CC1
|
C31H38N8O3 570.698000 |
DVJRDKAXQCFWKO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434614; PubChem:CID70654775
|
Local ready
Direct docking supported
|
|
E3L056018
BDB056018
|
BDBM50434615
CC(C)(C)c1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2)no1
|
C31H37N7O5 587.681000 |
GEDYWUPVBNHAFW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434615; PubChem:CID70654642
|
Local ready
Direct docking supported
|
|
E3L056019
BDB056019
|
BDBM50434616
Cc1cc(NC(=O)NCc2ccc(-c3cc(NC(=O)c4ccc(N5CCN(C)CC5)cc4)[nH]n3)cc2)no1
|
C27H30N8O3 514.590000 |
KZOKUOXISXMSOB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434616; PubChem:CID70654745
|
Local ready
Direct docking supported
|
|
E3L056020
BDB056020
|
BDBM50434617
O=C(NCc1ccc(-c2cc(NC(=O)c3ccc(OCCN4CCOCC4)cc3)[nH]n2)cc1)Nc1ccc(Cl)cc1
|
C30H31ClN6O4 575.069000 |
VWMMGKJBLQKXLI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50434617; PubChem:CID71659102
|
Local ready
Direct docking supported
|