| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L003501
BDB003501
|
BDBM79192
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1
|
C61H105N17O9S 1252.688000 |
RQVYTWNZBQBCFC-CIEWLVHQSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79192
|
Local ready
Direct docking supported
|
|
E3L003502
BDB003502
|
BDBM79200
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)n1
|
C62H108N18O9 1249.663000 |
YBBFYUANRIVWNY-XFSNFYKNSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79200
|
Local ready
Direct docking supported
|
|
E3L003503
BDB003503
|
Methylbenzethonium
Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1
|
C28H44NO2+ 426.665000 |
UQOOPIMXBSPVJI-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79207; PubChem:CID4135
|
Local ready
Direct docking supported
|
|
E3L003504
BDB003504
|
BDBM79227
COc1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
|
C27H31N3O5S 509.628000 |
KWQSUGMGNQXAJP-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79227; PubChem:CID25161728
|
Local ready
Direct docking supported
|
|
E3L003505
BDB003505
|
BDBM79230
COc1ccccc1C(CNC(=O)CNC(=O)c1ccccc1Cl)N1CCCC1
|
C22H26ClN3O3 415.921000 |
DVQLYYYVLZWZGJ-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79230; PubChem:CID25161878
|
Local ready
Direct docking supported
|
|
E3L003506
BDB003506
|
BDBM79232
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3[nH]c4c(c3c2)CC(C)CC4)cc1
|
C24H27N3O2 389.499000 |
UBJOTTXAKAJINM-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79232; PubChem:CID18283398
|
Local ready
Direct docking supported
|
|
E3L003507
BDB003507
|
BDBM79235
COc1ccc(C(CNC(=O)COc2c(C)cc(C)cc2C)N2CCOCC2)cc1
|
C24H32N2O4 412.530000 |
TXRHPRCQSVWDGV-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79235; PubChem:CID25162173
|
Local ready
Direct docking supported
|
|
E3L003508
BDB003508
|
BDBM79255
[C][C][C@H]([C])[C@@H](C(=O)[N][C][C][C][C][C][C][C][C][C][C]C(=O)N1[C][C]N(c2nc([N][C][C]O[C][C]O[C][C]O[C]C#C)nc(N3[C][C]N(C(=O)[C][C][C][C][C][C][C][C][C][C][N]C(=O)[C@H]([C][C][C][C][N])n4cc([C])nn4)[C][C]3)n2)[C][C]1)n1cc([C][C][C][C]N=C([N])[N])nn1
|
C64H6N20O7 1166.885000 |
UQKCRDIMWLYWRA-CCYMZYIRSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79255
|
Local ready
Direct docking supported
|
|
E3L003509
BDB003509
|
BDBM79258
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(C[C@@H](C)O)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H]([C@H](C)CC)n3cc(CCCCCN)nn3)CC2)n1
|
C62H107N17O8 1218.649000 |
NXHREJOELHCNID-QDXDSQALSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79258
|
Local ready
Direct docking supported
|
|
E3L003510
BDB003510
|
BDBM79262
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)Cn3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)n1
|
C60H103N17O8S 1222.662000 |
IUJPQHFYERVYNY-DTSDQNDWSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79262
|
Local ready
Direct docking supported
|
|
E3L003511
BDB003511
|
BDBM79271
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
|
C26H27Cl2N3O3S 532.493000 |
GALSECMVGWTIIH-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79271; PubChem:CID25163092
|
Local ready
Direct docking supported
|
|
E3L003512
BDB003512
|
BDBM79278
COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CN3C(=O)NC4(CCCC4)C3=O)c2)cc1
|
C23H26N4O6S 486.550000 |
KKWMKNOWBWQMAL-UHFFFAOYSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79278; PubChem:CID16319329
|
Local ready
Direct docking supported
|
|
E3L003513
BDB003513
|
BDBM79284
COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=N[C@H]1c1cccc(C(F)(F)F)c1
|
C31H29F3N4O2 546.593000 |
IOMIDDAFFJWMCK-NDEPHWFRSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79284; PubChem:CID135871451
|
Local ready
Direct docking supported
|
|
E3L003514
BDB003514
|
BDBM79301
C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(CCO)nn3)CC2)n1
|
C61H105N17O9S 1252.688000 |
XONYCQCRSJILID-PJYGOTMFSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB
BindingDB:BDBM79301
|
Local ready
Direct docking supported
|
|
E3L003515
BDB003515
|
BDBM79320
FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1
|
C21H28F6N2 422.457000 |
WLEKQVJBUMHQCC-IBGZPJMESA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79320; PubChem:CID44143129
|
Local ready
Direct docking supported
|
|
E3L003516
BDB003516
|
BDBM79401
NC1=NC[C@@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
C20H25F6N3 421.429000 |
SLUMMLFVNUPJEW-QGZVFWFLSA-N | O14727 | Apoptotic protease-activating factor 1 |
BindingDB, PubChem
BindingDB:BDBM79401; PubChem:CID44246678
|
Local ready
Direct docking supported
|
|
E3L003517
BDB003517
|
BDBM79439
O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
|
C20H17NO4S2 399.493000 |
XRUZQMALKZLVGA-SFQUDFHCSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM79439; PubChem:CID1201252
|
Local ready
Direct docking supported
|
|
E3L003518
BDB003518
|
BDBM79440
CCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1
|
C21H19N5O4 405.414000 |
KLVRRSNTWASLPW-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM79440; PubChem:CID3442864
|
Local ready
Direct docking supported
|
|
E3L003519
BDB003519
|
BDBM79441
CCOc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccco4)C3c3ccco3)sc2c1
|
C22H16N2O6S 436.445000 |
KJRGLRRZBLODLA-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM79441; PubChem:CID91898262
|
Local ready
Direct docking supported
|
|
E3L003520
BDB003520
|
BDBM79442
Cc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccc(C)o4)C3c3ccco3)sc2c1
|
C22H16N2O5S 420.446000 |
ITIZJANZAYCPAV-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM79442; PubChem:CID91898263
|
Local ready
Direct docking supported
|