| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046141
BDB046141
|
BDBM50122774
O=C1NCCn2c(-c3ccccc3Cl)nc3cccc1c32
|
C16H12ClN3O 297.745000 |
KBCCIZPDBNKEHK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122774; PubChem:CID11130277
|
Local ready
Direct docking supported
|
|
E3L046142
BDB046142
|
BDBM50122775
O=C1NCCn2c(-c3ccc(CO)cc3)nc3cccc1c32
|
C17H15N3O2 293.326000 |
HAWXZAFXMLNBOW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122775; PubChem:CID10990023
|
Local ready
Direct docking supported
|
|
E3L046143
BDB046143
|
AG-14361
CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1
|
C19H20N4O 320.396000 |
SEKJSSBJKFLZIT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122776; PubChem:CID9840076
|
Local ready
Direct docking supported
|
|
E3L046144
BDB046144
|
BDBM50122777
O=C1NCCn2c(-c3ccccc3)nc3cccc1c32
|
C16H13N3O 263.300000 |
ROGONMNKPBBCET-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122777; PubChem:CID9943191
|
Local ready
Direct docking supported
|
|
E3L046145
BDB046145
|
BDBM50122778
Cc1nc2cccc3c2n1CCNC3=O
|
C11H11N3O 201.229000 |
FCMKDOLGAHPHGX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122778; PubChem:CID576186
|
Local ready
Direct docking supported
|
|
E3L046146
BDB046146
|
BDBM50122779
O=C1NCCn2c(-c3ccc(Cl)cc3)nc3cccc1c32
|
C16H12ClN3O 297.745000 |
GJIMQPBRSOGRME-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122779; PubChem:CID9904310
|
Local ready
Direct docking supported
|
|
E3L046147
BDB046147
|
BDBM50122780
O=C1NCCn2c(-c3cccc(CO)c3)nc3cccc1c32
|
C17H15N3O2 293.326000 |
BLQWYTYEDORUMB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122780; PubChem:CID11044567
|
Local ready
Direct docking supported
|
|
E3L046148
BDB046148
|
BDBM50122781
O=C1NCCn2c(-c3cccc4ccccc34)nc3cccc1c32
|
C20H15N3O 313.360000 |
KMYASRMRUMHDBL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50122781; PubChem:CID9879829
|
Local ready
Direct docking supported
|
|
E3L046149
BDB046149
|
BDBM50123455
CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
|
C25H23FN4O2 430.483000 |
SDVAHCXGDGYWFA-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123455; PubChem:CID56925034
|
Local ready
Direct docking supported
|
|
E3L046150
BDB046150
|
BDBM50123456
CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
|
C28H29N5O3 483.572000 |
UMBDWDIRLTVPBF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123456; PubChem:CID59375154
|
Local ready
Direct docking supported
|
|
E3L046151
BDB046151
|
BDBM50123457
CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
|
C34H33FN6O3 592.675000 |
YPXWUKLQAUBCPF-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123457; PubChem:CID122191637
|
Local ready
Direct docking supported
|
|
E3L046152
BDB046152
|
BDBM50123568
C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
|
C15H13F2N5O3S 381.364000 |
BOAKEOMCZWRBDF-RDDDGLTNSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123568; PubChem:CID122191639
|
Local ready
Direct docking supported
|
|
E3L046153
BDB046153
|
BDBM50123581
C[C@@H](Oc1nc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
|
C16H17N5O2S 343.412000 |
UVAKITWUHZQGNR-NXEZZACHSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123581; PubChem:CID122191643
|
Local ready
Direct docking supported
|
|
E3L046154
BDB046154
|
BDBM50123583
C[C@@H](Oc1cc(-c2cnn(C)c2)cc2nscc12)[C@H]1CNC(=O)C1
|
C17H18N4O2S 342.424000 |
KTRYUWPHTHSFQT-ZYHUDNBSSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123583; PubChem:CID122191642
|
Local ready
Direct docking supported
|
|
E3L046155
BDB046155
|
BDBM50123803
CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
|
C25H31N7O3S 509.636000 |
VBYMFAOTZHNONG-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50123803; PubChem:CID122192466
|
Local ready
Direct docking supported
|
|
E3L046156
BDB046156
|
Benfluorene
CCOC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
|
C20H15NO4 333.343000 |
ZIAVUCXRGWKBBY-UHFFFAOYSA-N | P51948 | Cyclin-H |
BindingDB, PubChem
BindingDB:BDBM50124027; PubChem:CID403994
|
Local ready
Direct docking supported
|
|
E3L046157
BDB046157
|
BDBM50124368
CCCc1c(OCCCCOc2cccc(CCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
|
C29H31NO5 473.569000 |
DQINTDUSYVMMHS-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50124368; PubChem:CID44385352
|
Local ready
Direct docking supported
|
|
E3L046158
BDB046158
|
BDBM50124369
CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
|
C27H26ClNO4S 496.028000 |
NVVUNCYOVFKRLC-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50124369; PubChem:CID44386508
|
Local ready
Direct docking supported
|
|
E3L046159
BDB046159
|
BDBM50124370
CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
|
C28H29NO6 475.541000 |
AMWQWEAPDPIRRQ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50124370; PubChem:CID44384539
|
Local ready
Direct docking supported
|
|
E3L046160
BDB046160
|
BDBM50124371
CCCc1c(OCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
|
C28H27NO5 457.526000 |
QNBSPVOSPHERSL-SFQUDFHCSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50124371; PubChem:CID44384407
|
Local ready
Direct docking supported
|