| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L003741
BDB003741
|
BDBM84004
O=C1C2(CCCC13COC(c1ccc(O)cc1)OC3)COC(c1ccc(O)cc1)OC2
|
C24H26O7 426.465000 |
NLGLVEBOSFSJHD-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM84004; PubChem:CID2308333
|
Local ready
Direct docking supported
|
|
E3L003742
BDB003742
|
BDBM84005
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1
|
C16H15N5O7S2 453.458000 |
OKBVVJOGVLARMR-QMTHXVAHSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM84005; PubChem:CID54362
|
Local ready
Direct docking supported
|
|
E3L003743
BDB003743
|
BDBM84006
CC(CS(=O)(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)N1CCN(c2cccc(Cl)c2)CC1
|
C22H24ClN3O4S2 494.038000 |
XCHAICDHTMMNAR-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM84006; PubChem:CID20923271
|
Local ready
Direct docking supported
|
|
E3L003744
BDB003744
|
Cefixime
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
|
C16H15N5O7S2 453.458000 |
OKBVVJOGVLARMR-QSWIMTSFSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM84007; PubChem:CID5362065
|
Local ready
Direct docking supported
|
|
E3L003745
BDB003745
|
BDBM84008
CSc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
|
C21H18N4O6S2 486.531000 |
GJARRZUTRIUJQO-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM84008; PubChem:CID91898872
|
Local ready
Direct docking supported
|
|
E3L003746
BDB003746
|
BDBM84514
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1cccc(OCc2ccccc2)c1
|
C26H21FO3 400.449000 |
ZGEZSQZWOXTZEK-QRVIBDJDSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM84514; PubChem:CID57339731
|
Local ready
Direct docking supported
|
|
E3L003747
BDB003747
|
BDBM84534
O=C1Nc2ccc(S(=O)(=O)O)cc2C1=C1Nc2ccccc2C1=O
|
C16H10N2O5S 342.332000 |
IHBOEHLUIBMBMY-UHFFFAOYSA-N | P21583 | Kit ligand |
BindingDB
BindingDB:BDBM84534
|
Local ready
Direct docking supported
|
|
E3L003748
BDB003748
|
Indirubin derivative, 28a
CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)C(C1=Nc3ccccc3C1(C)O)C(=O)N2
|
C22H26N4O4S 442.541000 |
BBKQDKWGGKCIQA-UHFFFAOYSA-N | P21583 | Kit ligand |
BindingDB, PubChem
BindingDB:BDBM84553; PubChem:CID91898890
|
Local ready
Direct docking supported
|
|
E3L003749
BDB003749
|
Indirubin derivative, 30a
C=CCC1(O)C(C2C(=O)Nc3ccc(S(=O)(=O)N(C)CCN(C)C)cc32)=Nc2ccccc21
|
C24H28N4O4S 468.579000 |
SJDBWFBIDFWMRX-UHFFFAOYSA-N | P21583 | Kit ligand |
BindingDB, PubChem
BindingDB:BDBM84555; PubChem:CID91898891
|
Local ready
Direct docking supported
|
|
E3L003750
BDB003750
|
BDBM84649
CC(C)Nc1nc(-c2ccco2)nc2ccc(C#CCO)cc12
|
C18H17N3O2 307.353000 |
RXMATXXHYMCLLO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM84649; PubChem:CID46843405
|
Local ready
Direct docking supported
|
|
E3L003751
BDB003751
|
BDBM84650
CC(C)Nc1nc(-c2ccco2)nc2ccc(C=CC(C)(C)O)cc12
|
C20H23N3O2 337.423000 |
INWQHHRLNZWEFG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM84650; PubChem:CID57339806
|
Local ready
Direct docking supported
|
|
E3L003752
BDB003752
|
3-[4-(3-Fluoroanilino)quinazolin-6-yl]prop-2-en-1-ol
OCC=Cc1ccc2ncnc(Nc3cccc(F)c3)c2c1
|
C17H14FN3O 295.317000 |
IDHRRIVXMOYZOP-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM84651; PubChem:CID57339807
|
Local ready
Direct docking supported
|
|
E3L003753
BDB003753
|
BDBM84873
[C]C([C])=[C][C][C]1C(=O)[C@]2([C][C]=C([C])[C])[C][C@@H]([C][C]=C([C])[C])C([C])([C])[C@@](C(=O)c3ccccc3)(C1=O)C2=O
|
C33H6O4 466.407000 |
DQTWJLUWUFNBDD-NRMCGMLCSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM84873
|
Local ready
Direct docking supported
|
|
E3L003754
BDB003754
|
BDBM84874
[C]C([C])=[C][C][C@H]1[C][C@@]2([C][C]=C([C])[C])C(=O)[C](C(=O)c3ccc([O])c([O])c3)C(=O)[C@]([C][C]=C([C])[C])(C2=O)[C@]1([C])[C][C]=C([C])[C]
|
C37H4O6 544.433000 |
LJXYADKJYSEMAM-XOLMOZOESA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM84874
|
Local ready
Direct docking supported
|
|
E3L003755
BDB003755
|
BDBM84875
[C]C(=[C])[C]([C][C]=C([C])[C])[C][C]([C]=C([C])[C])[C@]12[C][C@H]([C][C]=C([C])[C])C([C])([C])[C@]([C][C]=C([C])[C])(C(=O)[C](C(=O)c3ccc([O])c([O])c3)C1=O)C2=O
|
C43H4O6 616.499000 |
LVFPBASMLJKSKT-XTCJRIMHSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM84875
|
Local ready
Direct docking supported
|
|
E3L003756
BDB003756
|
BDBM84877
[C]C([C])=[C][C][C@@H]1[C][C@@]2([C][C]=C([C])[C])C(=O)[C](C(=O)c3ccccc3)C(=O)[C@]([C][C]=C([C])[C])(C2=O)C1([C])[C]
|
C33H6O4 466.407000 |
VKXOXBWCUCUECH-CBHGIOBQSA-N | Q09472 | Histone acetyltransferase p300 |
BindingDB
BindingDB:BDBM84877
|
Local ready
Direct docking supported
|
|
E3L003757
BDB003757
|
Pratol
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
|
C16H12O4 268.268000 |
SQVXWIUVAILQRH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM85573; PubChem:CID5320693
|
Local ready
Direct docking supported
|
|
E3L003758
BDB003758
|
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 2
COC1CN(C)CCN1c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1
|
C25H29N7O2 459.554000 |
GGZJAWQPSMZFEG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM86597; PubChem:CID57340652
|
Local ready
Direct docking supported
|
|
E3L003759
BDB003759
|
BDBM86598
CN1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3ccccc3C(=O)N4C)cc2)CC1
|
C24H27N7O 429.528000 |
DWIDDRGKKQSZCG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM86598; PubChem:CID49766521
|
Local ready
Direct docking supported
|
|
E3L003760
BDB003760
|
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 4
CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(S(=O)(=O)N4CCC(O)CC4)cc3)ncc21
|
C24H26N6O4S 494.577000 |
AOTUWXLVFBXKRO-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM86599; PubChem:CID57340653
|
Local ready
Direct docking supported
|