| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L042701
BDB042701
|
US12459899, Example 275
Cc1ccc(F)c2c(=O)[nH]c(CCC(=O)N3CC(NC(=O)C4CC4)C3)cc12
|
C20H22FN3O3 371.412000 |
PRZKHUNHJWSBTQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM784182; PubChem:CID156318766
|
Local ready
Direct docking supported
|
|
E3L042702
BDB042702
|
US12459899, Example 276
Cc1ccc(F)c2c(=O)[nH]c(CCC(=O)N3CCC(NC(=O)C4CC4)CC3)cc12
|
C22H26FN3O3 399.466000 |
OBONWPRPMUSQMV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM784183; PubChem:CID156318163
|
Local ready
Direct docking supported
|
|
E3L042703
BDB042703
|
BDBM785069
CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c1C
|
C16H16FIN2O4S 478.283000 |
HBFLGOXTZNINCY-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785069; PubChem:CID147745699
|
Local ready
Direct docking supported
|
|
E3L042704
BDB042704
|
BDBM785074
CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NC[C@H](O)CO)c1C
|
C17H18FIN2O4S 492.310000 |
BPPYLRGOGWIPQT-NSHDSACASA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785074; PubChem:CID147127848
|
Local ready
Direct docking supported
|
|
E3L042705
BDB042705
|
BDBM785075
CC(=O)c1sc(Nc2ccc(I)cc2F)c(C(=O)NC[C@@H](O)CO)c1C
|
C17H18FIN2O4S 492.310000 |
BPPYLRGOGWIPQT-LLVKDONJSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785075; PubChem:CID147127847
|
Local ready
Direct docking supported
|
|
E3L042706
BDB042706
|
BDBM785076
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOCCO
|
C17H16FIN2O4S 490.294000 |
WWGWWXBYUMTZEW-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785076; PubChem:CID153266530
|
Local ready
Direct docking supported
|
|
E3L042707
BDB042707
|
BDBM785077
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOC[C@H](O)CO
|
C18H18FIN2O5S 520.320000 |
HJKKZLSRAWMTAA-SNVBAGLBSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785077; PubChem:CID147789839
|
Local ready
Direct docking supported
|
|
E3L042708
BDB042708
|
BDBM785078
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NOCC1CC1
|
C19H18FIN2O3S 500.333000 |
IPZGOZPKIBOVPS-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785078; PubChem:CID147963747
|
Local ready
Direct docking supported
|
|
E3L042709
BDB042709
|
BDBM785079
NCCONC(=O)c1c(Nc2ccc(I)cc2F)sc2c1CCCC2=O
|
C17H17FIN3O3S 489.310000 |
FQYWMSSMEPIJJD-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785079; PubChem:CID153593288
|
Local ready
Direct docking supported
|
|
E3L042710
BDB042710
|
BDBM785080
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NC[C@H](O)CO
|
C18H18FIN2O4S 504.321000 |
JCPSCKYXWRUXFE-JTQLQIEISA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785080; PubChem:CID148031052
|
Local ready
Direct docking supported
|
|
E3L042711
BDB042711
|
BDBM785081
O=C1CCCc2c1sc(Nc1ccc(I)cc1F)c2C(=O)NC[C@@H](O)CO
|
C18H18FIN2O4S 504.321000 |
JCPSCKYXWRUXFE-SNVBAGLBSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM785081; PubChem:CID148031053
|
Local ready
Direct docking supported
|
|
E3L042712
BDB042712
|
BDBM785459
CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4nc(C)c(=O)[nH]c4c3)CC2)cn1
|
C21H23FN6O2 410.453000 |
KBLQOONHXJZXMR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM785459; PubChem:CID169110451
|
Local ready
Direct docking supported
|
|
E3L042713
BDB042713
|
BDBM785460
CNC(=O)C1=NC(C)C(N2CCN(CC3=CC(F)C4N=C(C)C(=O)NC4=C3)CC2)C=C1
|
C22H29FN6O2 428.512000 |
WBKMUDIGTOGVHC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM785460; PubChem:CID178185079
|
Local ready
Direct docking supported
|
|
E3L042714
BDB042714
|
BDBM785462
CNC(=O)C1=NC(C)C(N2CCN(Cc3cc4[nH]c(=O)c(C)nc4c(F)c3F)CC2)C=C1
|
C22H26F2N6O2 444.486000 |
AYPMANYTRUOPCJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM785462; PubChem:CID178185080
|
Local ready
Direct docking supported
|
|
E3L042715
BDB042715
|
BDBM785463
CCc1nc2c(F)cc(CN3CCN(C4C=CC(C(=O)NC)=NC4C)CC3)cc2[nH]c1=O
|
C23H29FN6O2 440.523000 |
LHOFPPCBWPCEDM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM785463; PubChem:CID178185081
|
Local ready
Direct docking supported
|
|
E3L042716
BDB042716
|
BDBM785464
Cc1nc(C(=O)NC2CC2)ccc1N1CCN(CC2C=c3[nH]c(=O)c(C)nc3=C(F)C2)CC1
|
C24H29FN6O2 452.534000 |
BFKXMYVUFPJBRG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM785464; PubChem:CID178185082
|
Local ready
Direct docking supported
|
|
E3L042717
BDB042717
|
BDBM785465
CNC(=O)C1=NC(C)C(N2CCN(Cc3cc(F)c4nc(C5CC5)c(=O)[nH]c4c3)CC2)C=C1
|
C24H29FN6O2 452.534000 |
SYEQNMOWWPUXKH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM785465; PubChem:CID178185083
|
Local ready
Direct docking supported
|
|
E3L042718
BDB042718
|
BDBM786949
O=c1[nH]nc2c3c(cc(F)cc13)N[C@H](C1(F)CC1)[C@H]2c1ccccc1Cl
|
C19H14ClF2N3O 373.790000 |
YGGIIPCRCAYXEY-RDJZCZTQSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM786949; PubChem:CID170450146
|
Local ready
Direct docking supported
|
|
E3L042719
BDB042719
|
BDBM786950
C[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@@H]1c1ccc(C#N)cc1F
|
C18H12F2N4O 338.317000 |
HYWZPPOPVLBCTQ-GLEZIHRCSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM786950; PubChem:CID170450076
|
Local ready
Direct docking supported
|
|
E3L042720
BDB042720
|
BDBM786951
CC(C)[C@H]1Nc2cc(F)cc3c(=O)[nH]nc(c23)[C@@H]1c1c(F)cc(F)cc1F
|
C19H15F4N3O 377.341000 |
LUXUVPNNFWGEAL-IAGOWNOFSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM786951; PubChem:CID170450128
|
Local ready
Direct docking supported
|