| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044641
BDB044641
|
BDBM50029458
O=C(Nc1ccc(NC2=NC=NC3C=C(OCCCN4CCC(CO)CC4)C=CC23)cc1)NC1CCCCC1
|
C30H42N6O3 534.705000 |
WQESKUPYUMAETA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50029458; PubChem:CID118717059
|
Local ready
Direct docking supported
|
|
E3L044642
BDB044642
|
BDBM50029459
COC1=CC2C(Nc3ccc(NC(=O)c4ccccc4)cc3)=NC=NC2C=C1OCCCN1CCOCC1
|
C29H33N5O4 515.614000 |
CJFROAYTGUAJIP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50029459; PubChem:CID118717056
|
Local ready
Direct docking supported
|
|
E3L044643
BDB044643
|
BDBM50029578
CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C34H56N3O7P 649.810000 |
KBTNHRFNCFOGDU-DCMQHHMNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029578
|
Local ready
Direct docking supported
|
|
E3L044644
BDB044644
|
BDBM50029579
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C32H48N5O7P 645.738000 |
YMGBXCMGDZOIRM-OAJQQGRKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029579
|
Local ready
Direct docking supported
|
|
E3L044645
BDB044645
|
BDBM50029580
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C31H52N3O8P 625.744000 |
FSYRWSZRSUVZIQ-VZTVMPNDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029580
|
Local ready
Direct docking supported
|
|
E3L044646
BDB044646
|
BDBM50029581
CCP(=O)(OC)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C33H54N3O6P 619.784000 |
YZFLYZZCBREZPZ-NURRVULESA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029581
|
Local ready
Direct docking supported
|
|
E3L044647
BDB044647
|
BDBM50029582
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
|
C31H47N6O8P 662.725000 |
MWUGALKIWQOOOR-YRUYCOJQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029582
|
Local ready
Direct docking supported
|
|
E3L044648
BDB044648
|
BDBM50029583
CCP(=O)(CC)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C34H56N3O5P 617.812000 |
ZFYJXLFEKNODFV-YUAOJYLXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029583
|
Local ready
Direct docking supported
|
|
E3L044649
BDB044649
|
BDBM50029584
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
|
C31H51N4O8P 638.743000 |
XRXIWWYEINBRQU-YRUYCOJQSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029584
|
Local ready
Direct docking supported
|
|
E3L044650
BDB044650
|
BDBM50029585
CCOP(=O)(OCC)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C33H56N3O8P 653.798000 |
PEGHCNJROAEJQQ-WKUVLXMOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029585
|
Local ready
Direct docking supported
|
|
E3L044651
BDB044651
|
BDBM50029586
CCOP(=O)(OCC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C33H56N3O8P 653.798000 |
PEGHCNJROAEJQQ-KFZSMJGVSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029586
|
Local ready
Direct docking supported
|
|
E3L044652
BDB044652
|
BDBM50029587
COP(=O)(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C31H50N3O7P 607.729000 |
OWZVEYLJNPGLLH-QEETYVBOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029587
|
Local ready
Direct docking supported
|
|
E3L044653
BDB044653
|
BDBM50029588
CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C32H51N3O7 589.774000 |
LBXANVYMJLUYIO-YIPNQBBMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50029588; PubChem:CID44460733
|
Local ready
Direct docking supported
|
|
E3L044654
BDB044654
|
BDBM50029589
CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
|
C32H49N3O7 587.758000 |
YZLUMOPBLNSSPR-WIXBZOCESA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50029589; PubChem:CID44460858
|
Local ready
Direct docking supported
|
|
E3L044655
BDB044655
|
BDBM50029590
CCP(=O)(CC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C34H56N3O5P 617.812000 |
ZFYJXLFEKNODFV-DCMQHHMNSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029590
|
Local ready
Direct docking supported
|
|
E3L044656
BDB044656
|
BDBM50029591
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCCC1
|
C32H52N3O7P 621.756000 |
VLHBSKDNBPFQLA-OAJQQGRKSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50029591
|
Local ready
Direct docking supported
|
|
E3L044657
BDB044657
|
BDBM50029592
COP(=O)(OC)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN
|
C32H55N4O7P 638.787000 |
FGQGIKICSVWTEY-OAJQQGRKSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50029592; PubChem:CID10770392
|
Local ready
Direct docking supported
|
|
E3L044658
BDB044658
|
Osimertinib
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
|
C28H33N7O2 499.619000 |
DUYJMQONPNNFPI-UHFFFAOYSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50029668; PubChem:CID71496458
|
Local ready
Direct docking supported
|
|
E3L044659
BDB044659
|
BDBM50030261
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCN(CCCCN(CCCNC(=N)N)C(=N)N)C(=N)N)C(=N)N)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
|
C81H121N23O9S 1593.078000 |
SLEYXAFJLKXZIB-ZLUZKAKLSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM50030261
|
Local ready
Direct docking supported
|
|
E3L044660
BDB044660
|
BDBM50030262
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCCN(CCCNCCCCNCCCN)C(=N)N)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
|
C78H115N17O9S 1466.955000 |
GDKDASNHAMUPQR-ZLUZKAKLSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB
BindingDB:BDBM50030262
|
Local ready
Direct docking supported
|