| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L052881
BDB052881
|
BDBM50330347
CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)C(C)(c1cc(F)cc(F)c1)O2
|
C25H27F2N5O3 483.519000 |
UAXNNGUDPWZOKX-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330347; PubChem:CID16043268
|
Local ready
Direct docking supported
|
|
E3L052882
BDB052882
|
BDBM50330348
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
|
C27H45N3O3 459.675000 |
VLAIFILYVFVDAN-ZNZIZOMTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330348; PubChem:CID52945945
|
Local ready
Direct docking supported
|
|
E3L052883
BDB052883
|
BDBM50330349
CC[C@H]1CC[C@](O)(CCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
|
C31H51NO4 501.752000 |
FPPNIZRQSHPWLQ-KQKLXVRHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330349; PubChem:CID52949581
|
Local ready
Direct docking supported
|
|
E3L052884
BDB052884
|
BDBM50330350
COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
|
C37H45NO8 631.766000 |
QYBJMSXQFYUZHD-ZLWKXDTISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330350; PubChem:CID52945901
|
Local ready
Direct docking supported
|
|
E3L052885
BDB052885
|
BDBM50330351
COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1
|
C35H48N4O5 604.792000 |
HRBKKSHDZGRQIV-IEPGKUISSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330351; PubChem:CID52949576
|
Local ready
Direct docking supported
|
|
E3L052886
BDB052886
|
BDBM50330352
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COC2=CC3C(C=C2)CCCN3CCNC(C)=O)cc1
|
C35H46N4O6 618.775000 |
DNDZDOQKOIGLKC-TXIALNMSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330352; PubChem:CID52944649
|
Local ready
Direct docking supported
|
|
E3L052887
BDB052887
|
BDBM50330353
COCCCN1C(=O)COC2C=CC(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21
|
C34H43N3O8 621.731000 |
YRPYLNFZCQQUNP-BNQSOOPWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330353; PubChem:CID52950192
|
Local ready
Direct docking supported
|
|
E3L052888
BDB052888
|
BDBM50330354
COCCCN1C(=O)COC2C=CC(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)=CC21
|
C34H43N3O7S 637.799000 |
HSJWUUYRCREWLB-BNQSOOPWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330354; PubChem:CID52941036
|
Local ready
Direct docking supported
|
|
E3L052889
BDB052889
|
BDBM50330355
Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(Cc4cccc(C)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)cc2)c(Cl)c1
|
C35H39Cl2N3O3 620.621000 |
VKBBVOVNGWGZCA-HVIPQOSHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330355; PubChem:CID11578126
|
Local ready
Direct docking supported
|
|
E3L052890
BDB052890
|
BDBM50330356
Brc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1
|
C22H22BrNO 396.328000 |
UHWXWBPDHHMNSG-YADHBBJMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330356; PubChem:CID49867582
|
Local ready
Direct docking supported
|
|
E3L052891
BDB052891
|
BDBM50330357
CCCCNC(=O)[C@@H](NC[C@@H]1CCCCOc2ccccc2C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N1)C(C)C
|
C35H55N7O6 669.868000 |
XASQIRCTBNBYRV-RLAGABBFSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50330357
|
Local ready
Direct docking supported
|
|
E3L052892
BDB052892
|
BDBM50330359
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC)c2ccccc12)C(C)C
|
C27H44N4O3 472.674000 |
QLOUXMPMBXOQRJ-YGDRIEADSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330359; PubChem:CID52947115
|
Local ready
Direct docking supported
|
|
E3L052893
BDB052893
|
BDBM50330360
COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC1CCN(C(C)=O)CC1)C(C)C)C(C)C
|
C35H60N4O6 632.887000 |
YCTGZMYVONHILF-DNUNIWOASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330360; PubChem:CID52941681
|
Local ready
Direct docking supported
|
|
E3L052894
BDB052894
|
BDBM50330361
CCC(C)C[C@H](NC(=O)[C@@H](NC[C@@H](O)[C@@H](N)CCCc1ccc(-c2ccccc2)cc1)C(C)C)C(=O)NCCCc1ccccc1
|
C39H56N4O3 628.902000 |
BTJIOQIVSIPVBA-XIWJLPDVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330361; PubChem:CID52945900
|
Local ready
Direct docking supported
|
|
E3L052895
BDB052895
|
BDBM50330362
COc1ccccc1COCCCOc1ccc(C2=C(C(=O)N(Cc3ccnc(OC)c3C)C3CC3)[C@H]3CNC[C@@H](C2)N3)cc1
|
C36H44N4O5 612.771000 |
VDYBDHDHYNXGPG-AKGWNBJDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50330362; PubChem:CID52942257
|
Local ready
Direct docking supported
|
|
E3L052896
BDB052896
|
BDBM50330546
COc1ccc(NC(=O)C2C(C)=Nc3[nH]ncc3C2c2ccco2)cc1
|
C19H18N4O3 350.378000 |
XGLRBTZMZXTUSP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50330546; PubChem:CID91933581
|
Local ready
Direct docking supported
|
|
E3L052897
BDB052897
|
BDBM50330547
COc1ccc(NC(=O)C2C(C)=Nc3[nH]ncc3C2c2cccs2)cc1
|
C19H18N4O2S 366.446000 |
YDSGZVVHIAMSTN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50330547; PubChem:CID91933582
|
Local ready
Direct docking supported
|
|
E3L052898
BDB052898
|
BDBM50330548
CC1=Nc2[nH]ncc2C(c2ccccc2)C1C(=O)Nc1ccc(F)cc1
|
C20H17FN4O 348.381000 |
AKKHFLXIVNXGTD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50330548; PubChem:CID91933583
|
Local ready
Direct docking supported
|
|
E3L052899
BDB052899
|
BDBM50330549
CC1=Nc2[nH]ncc2C(c2ccccc2)C1C(=O)Nc1ccc(F)c(Cl)c1
|
C20H16ClFN4O 382.826000 |
HVZRBLSNGKQSDS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50330549; PubChem:CID91933584
|
Local ready
Direct docking supported
|
|
E3L052900
BDB052900
|
BDBM50330550
CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C2C(=O)CC(C)(C)CC2=N1
|
C25H25ClN2O2 420.940000 |
LVJNXLPLFAZAJC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50330550; PubChem:CID91933585
|
Local ready
Direct docking supported
|