| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L050121
BDB050121
|
BDBM50259451
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4cc(F)ccc4Br)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C34H33BrCl2FN3O4 717.463000 |
CSKPWQGLDMUAIU-AYWVHJORSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50259451; PubChem:CID44158272
|
Local ready
Direct docking supported
|
|
E3L050122
BDB050122
|
BDBM50259452
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C35H35Cl4N3O4 703.494000 |
GWAFVGFJPSSQBN-WBBHLRKXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259452
|
Local ready
Direct docking supported
|
|
E3L050123
BDB050123
|
BDBM50259453
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(F)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C34H32Cl4FN3O4 707.457000 |
BKKWUNAUNLEBPL-WVXBCFDCSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259453
|
Local ready
Direct docking supported
|
|
E3L050124
BDB050124
|
BDBM50259454
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C34H32Cl2F3N3O4 674.547000 |
IDXLHUPKARTEIR-KPURRNSFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50259454; PubChem:CID44158273
|
Local ready
Direct docking supported
|
|
E3L050125
BDB050125
|
BDBM50259455
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(Cl)c4F)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C34H32Cl3F2N3O4 691.002000 |
MXDWTZSNRKENIG-KPURRNSFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259455
|
Local ready
Direct docking supported
|
|
E3L050126
BDB050126
|
BDBM50259456
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(F)ccc(F)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C34H32Cl3F2N3O4 691.002000 |
YRCLMQJQELEYIJ-KPURRNSFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259456
|
Local ready
Direct docking supported
|
|
E3L050127
BDB050127
|
BDBM50259457
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)c(C)c4Cl)cc3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)[C@@H](C1)N2
|
C36H37Cl4N3O4 717.521000 |
XGORADXWFLMHCT-OOWIMERYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259457
|
Local ready
Direct docking supported
|
|
E3L050128
BDB050128
|
BDBM50259458
NC(=O)CCCC(=O)N1CC2CC(c3ccc(CCCOc4cc(Cl)ccc4Br)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
|
C38H41BrCl2N4O4 768.580000 |
PNFMKRFBBKGWQG-UHFFFAOYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259458
|
Local ready
Direct docking supported
|
|
E3L050129
BDB050129
|
BDBM50259459
NC(=O)CCC(=O)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
|
C37H38ClF3N4O4 695.182000 |
PWWVNKKSEQHDFS-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50259459; PubChem:CID44574908
|
Local ready
Direct docking supported
|
|
E3L050130
BDB050130
|
BDBM50259460
O=C(CO)N1CC2CC(c3ccc(CCCOc4c(F)ccc(F)c4F)cc3)=C(C(=O)N(Cc3ccccc3Cl)C3CC3)C(C1)N2
|
C35H35ClF3N3O4 654.129000 |
RPCKRDIEHAAFNR-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50259460; PubChem:CID44574909
|
Local ready
Direct docking supported
|
|
E3L050131
BDB050131
|
BDBM50259461
Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
|
C32H36Cl2N4O3S 627.638000 |
OFUSFLWUWUMATA-AJTFRIOCSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259461
|
Local ready
Direct docking supported
|
|
E3L050132
BDB050132
|
BDBM50259462
COc1cccc(CN(C(=O)C2=C(c3ccc(CN(C)Cc4c(F)ccc(F)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
|
C35H39ClF2N4O2 621.172000 |
CREVUVNBDPPGJU-UHFFFAOYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259462
|
Local ready
Direct docking supported
|
|
E3L050133
BDB050133
|
BDBM50259463
COc1cccc(CN(C(=O)C2=C(c3ccc(CCN(C)Cc4c(Cl)ccc(Cl)c4Cl)cc3)CC3CNCC2N3)C2CC2)c1C
|
C36H41Cl3N4O2 668.109000 |
PHOFYLNFVYKSAW-UHFFFAOYSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259463
|
Local ready
Direct docking supported
|
|
E3L050134
BDB050134
|
BDBM50259464
CC(=O)N1C[C@H]2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)[C@@H](C1)N2
|
C37H41Cl2N3O4 662.658000 |
BSAHCNUPPUAXIC-XQJOSWFISA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50259464
|
Local ready
Direct docking supported
|
|
E3L050135
BDB050135
|
BDBM50259465
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
|
C33H32Cl3F2N3O2 646.993000 |
SXZFQYPWEANJGQ-SKCUWOTOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50259465; PubChem:CID16086657
|
Local ready
Direct docking supported
|
|
E3L050136
BDB050136
|
BDBM50259466
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@H]2CNC[C@@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
|
C33H32Cl3F2N3O2 646.993000 |
SXZFQYPWEANJGQ-DWACAAAGSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50259466; PubChem:CID42627773
|
Local ready
Direct docking supported
|
|
E3L050137
BDB050137
|
BDBM50259467
CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(S(C)(=O)=O)c3)n2n1
|
C17H20N4O3S 360.439000 |
RVNDFXJEYCICIV-ZDUSSCGKSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259467; PubChem:CID137638472
|
Local ready
Direct docking supported
|
|
E3L050138
BDB050138
|
BDBM50259474
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(SC)n3)n2n1
|
C15H18N6OS 330.417000 |
HHTIJHCFCZBRNC-JTQLQIEISA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259474; PubChem:CID137653446
|
Local ready
Direct docking supported
|
|
E3L050139
BDB050139
|
BDBM50259475
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
|
C15H18N6O2S 346.416000 |
MQUIMJBWAKAKBG-CPMYVITQSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259475; PubChem:CID137638065
|
Local ready
Direct docking supported
|
|
E3L050140
BDB050140
|
BDBM50259476
CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc(N)n3)n2n1
|
C14H17N7O 299.338000 |
FJAIARRQBXWUMX-VIFPVBQESA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259476; PubChem:CID137645650
|
Local ready
Direct docking supported
|