| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045501
BDB045501
|
BDBM50082129
N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@H](N)CO)cc3)cc12
|
C18H17N5O3 351.366000 |
COLOVWUHIINYEF-OAHLLOKOSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50082129; PubChem:CID118735772
|
Local ready
Direct docking supported
|
|
E3L045502
BDB045502
|
BDBM50082132
Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
|
C18H17N5O2 335.367000 |
BYFWRNNQCQLOCH-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50082132; PubChem:CID118735771
|
Local ready
Direct docking supported
|
|
E3L045503
BDB045503
|
BDBM50082133
CCn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21
|
C19H19N5O2 349.394000 |
MSVRQAUNRZMPBR-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50082133; PubChem:CID118735770
|
Local ready
Direct docking supported
|
|
E3L045504
BDB045504
|
BDBM50082298
Nc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
|
C15H11N5O 277.287000 |
KSUFOVVQDKOSJR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50082298; PubChem:CID136934879
|
Local ready
Direct docking supported
|
|
E3L045505
BDB045505
|
BDBM50082299
O=c1[nH]nc2c3c(cccc13)N=C(c1ccc3c(c1)OCO3)N2
|
C16H10N4O3 306.281000 |
LPSYLWPVZOQCNT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50082299; PubChem:CID136934878
|
Local ready
Direct docking supported
|
|
E3L045506
BDB045506
|
BDBM50082300
Cc1ccc(C2=Nc3cccc4c(=O)[nH]nc(c34)N2)cc1
|
C16H12N4O 276.299000 |
PHDOILWGNAVLBO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50082300; PubChem:CID136934854
|
Local ready
Direct docking supported
|
|
E3L045507
BDB045507
|
BDBM50082301
O=c1[nH]nc2c3c(cccc13)N=C(c1ccccc1)N2
|
C15H10N4O 262.272000 |
DXFSHLOHUNDMJX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50082301; PubChem:CID136934853
|
Local ready
Direct docking supported
|
|
E3L045508
BDB045508
|
BDBM50083625
COc1ccc(CCc2c(-c3ccccc3)[nH]c3ccc(CC(=O)O)cc23)cc1
|
C25H23NO3 385.463000 |
YZLHLVJLTOPOHC-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50083625; PubChem:CID10068664
|
Local ready
Direct docking supported
|
|
E3L045509
BDB045509
|
BDBM50084039
[C]Oc1cc2c(cc1[C][C]=C([C])[C])C(=O)[C][C@H](c1ccc([O])cc1)O2
|
C21H7O4 323.283000 |
DTPBLINXWJKCBA-HXUWFJFHSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50084039
|
Local ready
Direct docking supported
|
|
E3L045510
BDB045510
|
BDBM50084040
[C]Oc1cc2c(cc1[C][C]=C([C])[C])C(=O)[C][C@@H](c1ccc([O])cc1)O2
|
C21H7O4 323.283000 |
DTPBLINXWJKCBA-FQEVSTJZSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50084040
|
Local ready
Direct docking supported
|
|
E3L045511
BDB045511
|
BDBM50084041
[C]Oc1cc2oc(-c3ccc([O])cc3)cc(=O)c2cc1[C][C]=C([C])[C]
|
C21H7O4 323.283000 |
PPOVUKQQRNZQQN-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50084041
|
Local ready
Direct docking supported
|
|
E3L045512
BDB045512
|
BDBM50084615
CCCCNC(=O)C(C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C
|
C28H50N2O5S 526.784000 |
YMPLTFCIOBBXOA-FGQIZKSVSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50084615; PubChem:CID9849784
|
Local ready
Direct docking supported
|
|
E3L045513
BDB045513
|
BDBM50084618
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
|
C41H68N6O5 725.032000 |
LVYWKQWIDIOQNI-RLMIVUACSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50084618
|
Local ready
Direct docking supported
|
|
E3L045514
BDB045514
|
Talazoparib
Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1
|
C19H14F2N6O 380.358000 |
HWGQMRYQVZSGDQ-HZPDHXFCSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50084621; PubChem:CID135565082
|
Local ready
Direct docking supported
|
|
E3L045515
BDB045515
|
Niraparib metabolite M1
O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
|
C19H19N3O2 321.380000 |
HDQHGRLURKGIFL-CQSZACIVSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50084624; PubChem:CID118737587
|
Local ready
Direct docking supported
|
|
E3L045516
BDB045516
|
2-(4-(piperidin-3-yl)phenyl)-2H-indazole-7-carboxamide
NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12
|
C19H20N4O 320.396000 |
PCHKPVIQAHNQLW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50084625; PubChem:CID24958198
|
Local ready
Direct docking supported
|
|
E3L045517
BDB045517
|
Bila 2157 BS
CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CC(=O)N(C)CCc1ccccn1)CC1CCCCC1)Cc1csc(N)n1
|
C39H62N6O5S 727.029000 |
RTFZIRGGIOYLOO-XNAGGRMISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50084627; PubChem:CID157824
|
Local ready
Direct docking supported
|
|
E3L045518
BDB045518
|
BDBM50084640
CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN(C)C)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
|
C42H71N7O5 754.074000 |
GTHDYUYBZNOOOE-AKHKZFQHSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50084640
|
Local ready
Direct docking supported
|
|
E3L045519
BDB045519
|
BDBM50084651
CNC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C(=O)OC(C)C)CC1
|
C34H54N4O6S 646.895000 |
QGEPSKOURWVCMJ-BTURHGITSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50084651
|
Local ready
Direct docking supported
|
|
E3L045520
BDB045520
|
BDBM50084659
O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O
|
C23H13BrCl3NO3 537.624000 |
UICKPIYIRFGAGL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50084659; PubChem:CID482198
|
Local ready
Direct docking supported
|