| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L001541
BDB001541
|
2,4-Bisanilinopyrimidine, 41
COc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1
|
C24H20FN5O3 445.454000 |
SSSKNNZAGALUAS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM31875; PubChem:CID44224096
|
Local ready
Direct docking supported
|
|
E3L001542
BDB001542
|
2,4-Bisanilinopyrimidine, 42
COc1ccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)cc1
|
C24H20FN5O3 445.454000 |
VLEHOZCAQJNQPI-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM31876; PubChem:CID44224097
|
Local ready
Direct docking supported
|
|
E3L001543
BDB001543
|
2,4-Bisanilinopyrimidine, 43
Cc1ccccc1NC(=O)c1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1
|
C24H20FN5O2 429.455000 |
HVGRPEROSWDLRR-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM31877; PubChem:CID44224098
|
Local ready
Direct docking supported
|
|
E3L001544
BDB001544
|
2,4-Bisanilinopyrimidine, 44
Cc1cccc(NC(=O)c2ccc(Nc3nc(Nc4ccc(O)cc4)ncc3F)cc2)c1
|
C24H20FN5O2 429.455000 |
NMKTWNDCAXQSHD-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM31878; PubChem:CID44224099
|
Local ready
Direct docking supported
|
|
E3L001545
BDB001545
|
BDBM32004
O=C1C(=C2C(=O)c3ccccc3C2=O)[N]c2ccccc21
|
C17H8NO3 274.255000 |
YVZRJWBIHJOFOY-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM32004
|
Local ready
Direct docking supported
|
|
E3L001546
BDB001546
|
Doxorubicin
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
C27H29NO11 543.525000 |
AOJJSUZBOXZQNB-TZSSRYMLSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32022; PubChem:CID31703
|
Local ready
Direct docking supported
|
|
E3L001547
BDB001547
|
BDBM32025
O=C1C=Cc2ccccc2/C1=C/NC12CN3CCN(CN(C3)C1)C2
|
C19H22N4O 322.412000 |
LADFDDFQGSYKBA-MFOYZWKCSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM32025
|
Local ready
Direct docking supported
|
|
E3L001548
BDB001548
|
BDBM32030
C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
|
C21H14ClN5O 387.830000 |
SZRJZDDPKYJEDA-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32030; PubChem:CID658849
|
Local ready
Direct docking supported
|
|
E3L001549
BDB001549
|
BDBM32033
CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
|
C22H22N4O4 406.442000 |
UAQNRDOGNLUULA-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32033; PubChem:CID659124
|
Local ready
Direct docking supported
|
|
E3L001550
BDB001550
|
BDBM32052
COc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1
|
C18H18N2O3 310.353000 |
MLNPHRCUBXIGFA-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32052; PubChem:CID664029
|
Local ready
Direct docking supported
|
|
E3L001551
BDB001551
|
BDBM32061
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
|
C17H21N7 323.404000 |
SSWVPYMSHHEYAB-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32061; PubChem:CID2997948
|
Local ready
Direct docking supported
|
|
E3L001552
BDB001552
|
BDBM32064
Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O
|
C19H13FN2O3 336.322000 |
OJGFIJSOTGXACX-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32064; PubChem:CID2098006
|
Local ready
Direct docking supported
|
|
E3L001553
BDB001553
|
BDBM32068
CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21
|
C25H22N6O2S 470.558000 |
ILFXWPFVLVLRCY-UHFFFAOYSA-N | P98170 | E3 ubiquitin-protein ligase XIAP |
BindingDB, PubChem
BindingDB:BDBM32068; PubChem:CID2123260
|
Local ready
Direct docking supported
|
|
E3L001554
BDB001554
|
BDBM32085
O=C(NC1(O)C(=O)c2ccccc2C1=O)c1ccccc1
|
C16H11NO4 281.267000 |
FICSYWUBABJDHB-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32085; PubChem:CID3237318
|
Local ready
Direct docking supported
|
|
E3L001555
BDB001555
|
Xanthothricin
Cn1ncnc2c(=O)n(C)c(=O)nc1-2
|
C7H7N5O2 193.166000 |
SLGRAIAQIAUZAQ-UHFFFAOYSA-N | P12830 | Catenin beta-1 |
BindingDB, PubChem
BindingDB:BDBM32102; PubChem:CID66541
|
Local ready
Direct docking supported
|
|
E3L001556
BDB001556
|
BDBM32329
CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21
|
C22H23N2S2+ 379.574000 |
DGBHUSPLAMIWPQ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM32329; PubChem:CID18296
|
Local ready
Direct docking supported
|
|
E3L001557
BDB001557
|
GW-2580
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
|
C20H22N4O3 366.421000 |
MYQAUKPBNJWPIE-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Aurora kinase A, Interleukin-1 receptor-associated kinase 1, Serine/threonine-protein kinase LATS1, Mitogen-activated protein kinase kinase kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM32362; PubChem:CID11617559
|
Local ready
Direct docking supported
|
|
E3L001558
BDB001558
|
BDBM32384
O=S(=O)(c1ccccc1)N(CCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1
|
C30H33N3O4S2 563.745000 |
SAEHJKSEOLSBPF-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32384; PubChem:CID44236883
|
Local ready
Direct docking supported
|
|
E3L001559
BDB001559
|
BDBM32385
O=S(=O)(c1ccccc1)N(CCCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1
|
C31H35N3O4S2 577.772000 |
MGFVBQGVHXKXEE-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32385; PubChem:CID44236884
|
Local ready
Direct docking supported
|
|
E3L001560
BDB001560
|
BDBM32386
O=S(=O)(c1ccccc1)N(CCCNCCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1
|
C32H37N3O4S2 591.799000 |
CROCPHYUDIVAOX-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM32386; PubChem:CID44236885
|
Local ready
Direct docking supported
|