| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L064501
BDB064501
|
BDBM50634746
COc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
|
C23H31N3O4 413.518000 |
YYAPRFMWCWZIGH-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50634746; PubChem:CID176104590
|
Local ready
Direct docking supported
|
|
E3L064502
BDB064502
|
BDBM50634747
CC(=O)c1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
|
C24H31N3O4 425.529000 |
GKUZJQFRDKNPNN-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50634747; PubChem:CID176104606
|
Local ready
Direct docking supported
|
|
E3L064503
BDB064503
|
BDBM50634748
Cc1cc(CN2CCN(c3ccc(F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
|
C22H28FN3O3 401.482000 |
OAZFUAMESPQUPP-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50634748; PubChem:CID176104614
|
Local ready
Direct docking supported
|
|
E3L064504
BDB064504
|
BDBM50634749
Cc1cc(CN2CCN(c3ccc(Cl)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
|
C22H28ClN3O3 417.937000 |
BHBUGKAVFWXTSK-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50634749; PubChem:CID176104587
|
Local ready
Direct docking supported
|
|
E3L064505
BDB064505
|
BDBM50634750
Cc1cc(CN2CCN(c3ccc(Br)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
|
C22H28BrN3O3 462.388000 |
CXAMMFRWCIAQIL-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50634750; PubChem:CID176104603
|
Local ready
Direct docking supported
|
|
E3L064506
BDB064506
|
BDBM50634751
Cc1cc(CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc(C)c1OC(C)(C)C(=O)O
|
C23H28F3N3O3 451.489000 |
GDPFIUVBXDPQQD-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50634751; PubChem:CID176104466
|
Local ready
Direct docking supported
|
|
E3L064507
BDB064507
|
BDBM50634752
Cc1cc(CN2CCN(c3ncccc3C(F)(F)F)CC2)cc(C)c1OC(C)(C)C(=O)O
|
C23H28F3N3O3 451.489000 |
ZQWHYWFBRNNNKJ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50634752; PubChem:CID176104602
|
Local ready
Direct docking supported
|
|
E3L064508
BDB064508
|
BDBM50634759
O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)OCC1c4ccccc4-c4ccccc41)[C@@H]23)Nc1nc2ccccc2[nH]1
|
C37H41N5O3 603.767000 |
OMOACNOUSWHFKA-DPGDEAKTSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634759; PubChem:CID177373660
|
Local ready
Direct docking supported
|
|
E3L064509
BDB064509
|
BDBM50634760
O=C(CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)OCC1c4ccccc4-c4ccccc41)[C@@H]23)NCCCc1nc2ccc(F)cc2[nH]1
|
C40H46FN5O3 663.838000 |
HQFZBTSVQNCWLG-NGVHDELDSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634760; PubChem:CID177373661
|
Local ready
Direct docking supported
|
|
E3L064510
BDB064510
|
BDBM50634761
O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Cl)c(Cl)cc2[nH]1
|
C36H38Cl2N4O2 629.632000 |
KYYMUZDBUHXFON-XONQAIMGSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634761; PubChem:CID177373662
|
Local ready
Direct docking supported
|
|
E3L064511
BDB064511
|
Topoi/parp-1-IN-1
O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Br)c(Br)cc2[nH]1
|
C36H38Br2N4O2 718.534000 |
XZRLRBIWNWBCPX-XONQAIMGSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634762; PubChem:CID171364511
|
Local ready
Direct docking supported
|
|
E3L064512
BDB064512
|
BDBM50634763
O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(Cl)ccc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
|
C35H35ClF6N4O4S2 789.264000 |
YDAYHYMXNMILPX-FDMMPWTASA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50634763
|
Local ready
Direct docking supported
|
|
E3L064513
BDB064513
|
BDBM50634764
Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCc2nc3cc(Br)ccc3n2S(=O)(=O)c2ccc(C)cc2)cc1
|
C35H41BrN4O4S2 725.775000 |
PMSOMDOBOLJAHP-UCPICDLBSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634764; PubChem:CID177373664
|
Local ready
Direct docking supported
|
|
E3L064514
BDB064514
|
BDBM50634765
Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCc2nc3ccc(Br)cc3n2S(=O)(=O)c2ccc(C)cc2)cc1
|
C35H41BrN4O4S2 725.775000 |
RLQCBHRYMNMSJI-UCPICDLBSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634765; PubChem:CID177373665
|
Local ready
Direct docking supported
|
|
E3L064515
BDB064515
|
BDBM50634766
O=S(=O)(c1cccc2ccccc12)N1C[C@@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCc1nc2cc(F)ccc2n1S(=O)(=O)c1cccc2ccccc12
|
C41H41FN4O4S2 736.935000 |
QRGDUNKKUXMWQA-DOGDJYSSSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50634766; PubChem:CID177373666
|
Local ready
Direct docking supported
|
|
E3L064516
BDB064516
|
BDBM50634789
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1
|
C68H100N8O13S 1269.658000 |
BOESTBMERALAJF-AUVMKGOUSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB
BindingDB:BDBM50634789
|
Local ready
Direct docking supported
|
|
E3L064517
BDB064517
|
BDBM50634790
Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1
|
C70H104N8O14S 1313.711000 |
VTQCFJNKTMUJMK-FVLPPEDYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB
BindingDB:BDBM50634790
|
Local ready
Direct docking supported
|
|
E3L064518
BDB064518
|
BDBM50635218
CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
|
C31H28FN3O5 541.579000 |
YIEKEILDJWQXRB-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50635218; PubChem:CID177373989
|
Local ready
Direct docking supported
|
|
E3L064519
BDB064519
|
BDBM50635626
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
|
C21H22N6O3 406.446000 |
NXFZWHWEPBBWKU-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50635626; PubChem:CID177374231
|
Local ready
Direct docking supported
|
|
E3L064520
BDB064520
|
BDBM50635627
CN1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)cc2)CC1
|
C19H21N7O 363.425000 |
FNVWABJKQJROGD-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM50635627; PubChem:CID177374232
|
Local ready
Direct docking supported
|