| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044101
BDB044101
|
BDBM50022036
CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccncc1
|
C43H62N8O7 803.018000 |
GIFCSVDZKULWCQ-SDXOYORDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022036
|
Local ready
Direct docking supported
|
|
E3L044102
BDB044102
|
BDBM50022037
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N1CCN(Cc2ccccc2)CC1
|
C45H66N8O7 831.072000 |
IUPVSNKRLOPHMK-WRVQWQNJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022037
|
Local ready
Direct docking supported
|
|
E3L044103
BDB044103
|
BDBM50022038
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)c1ccccn1
|
C41H61N9O7 791.995000 |
FERFUBSFSRZOBT-YMGVGXGYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022038
|
Local ready
Direct docking supported
|
|
E3L044104
BDB044104
|
BDBM50022039
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccncc1
|
C40H58N8O7 762.953000 |
ULHWJFTZJZSPCG-OMUSJNLJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022039
|
Local ready
Direct docking supported
|
|
E3L044105
BDB044105
|
BDBM50022040
CC(C)C[C@H](NC(=O)C[C@H](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(=O)N[C@@H](Cc1ccccc1)C(N)=O
|
C43H62N8O8 819.017000 |
NFNRQMKMRMLZTP-NGTAMTFRSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022040
|
Local ready
Direct docking supported
|
|
E3L044106
BDB044106
|
BDBM50022041
CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1
|
C46H68N10O7 873.113000 |
RJHLUHRYEJUXPP-WRVQWQNJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022041
|
Local ready
Direct docking supported
|
|
E3L044107
BDB044107
|
BDBM50022042
CC(C)C[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(OCC(=O)O)c1
|
C46H65N7O10 876.065000 |
ZJJUSDDGRAFRNF-WRVQWQNJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022042
|
Local ready
Direct docking supported
|
|
E3L044108
BDB044108
|
BDBM50022044
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cccc(CN)c1
|
C42H62N8O7 791.007000 |
HCQSWAXEJLAQFZ-QQUXTKCMSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022044
|
Local ready
Direct docking supported
|
|
E3L044109
BDB044109
|
BDBM50022045
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1cc[n+]([O-])cc1
|
C40H58N8O8 778.952000 |
ZJYMBDYMFYOXJD-OMUSJNLJSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022045
|
Local ready
Direct docking supported
|
|
E3L044110
BDB044110
|
BDBM50022046
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCCN(CCO)CCO
|
C41H68N8O9 817.042000 |
DZBPOCSWCYBLRC-DMCQDZEQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022046
|
Local ready
Direct docking supported
|
|
E3L044111
BDB044111
|
BDBM50022047
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCCN=C(N)N
|
C37H60N10O7 756.950000 |
PPHJEYKARXGPPV-XOYGGWQXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022047
|
Local ready
Direct docking supported
|
|
E3L044112
BDB044112
|
BDBM50022048
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1cccc(CN)c1)C(=O)O
|
C44H64N8O9 849.043000 |
LRXFYFDTOXXRTI-FTKURIDCSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022048
|
Local ready
Direct docking supported
|
|
E3L044113
BDB044113
|
5-Phenyl-1H-indazole
c1ccc(-c2ccc3[nH]ncc3c2)cc1
|
C13H10N2 194.237000 |
JQHTYMOOIFVIJV-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50022257; PubChem:CID15240186
|
Local ready
Direct docking supported
|
|
E3L044114
BDB044114
|
BDBM50022350
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C
|
C34H53N5O6S 659.894000 |
GYCBDZKROMUPOU-KRCBVYEFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022350
|
Local ready
Direct docking supported
|
|
E3L044115
BDB044115
|
BDBM50022351
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)CSC1CCCCC1
|
C36H55N5O5S 669.933000 |
ZFLXSLWPWICHNH-RTNMLALUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50022351
|
Local ready
Direct docking supported
|
|
E3L044116
BDB044116
|
BDBM50022352
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C30H49N3O8S 611.802000 |
PEPYLWCCPBOKHX-CQJMVLFOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022352; PubChem:CID13892848
|
Local ready
Direct docking supported
|
|
E3L044117
BDB044117
|
BDBM50022353
CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C33H51N5O7S 661.866000 |
HEVRJSCSSRQFER-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022353; PubChem:CID13892826
|
Local ready
Direct docking supported
|
|
E3L044118
BDB044118
|
BDBM50022354
O=C(NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1)C(Cc1ccccc1)Cc1ccccc1
|
C38H52N4O3S 644.926000 |
IFCFNTZOGXOQEH-KSXVSBSBSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022354; PubChem:CID44308358
|
Local ready
Direct docking supported
|
|
E3L044119
BDB044119
|
BDBM50022355
CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CS(=O)(=O)C(C)C
|
C35H58N4O8S 694.936000 |
KHPHQRMUVDIKJW-ORYMTKCHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022355; PubChem:CID13892874
|
Local ready
Direct docking supported
|
|
E3L044120
BDB044120
|
BDBM50022356
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSC1CCCCC1
|
C36H55N5O5S 669.933000 |
ZFLXSLWPWICHNH-YDPTYEFTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50022356; PubChem:CID13892814
|
Local ready
Direct docking supported
|