| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L046841
BDB046841
|
BDBM50151025
O=c1[nH]c(CCCN2CCC3=C(CCc4ccccc43)C2)nc2ccccc12
|
C24H25N3O 371.484000 |
MFXHCVPIWFZEGY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151025; PubChem:CID135443460
|
Local ready
Direct docking supported
|
|
E3L046842
BDB046842
|
2-(3-Piperidin-1-yl-propyl)-3H-quinazolin-4-one
O=c1[nH]c(CCCN2CCCCC2)nc2ccccc12
|
C16H21N3O 271.364000 |
HDVNQQSSIKDDKS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151026; PubChem:CID135508369
|
Local ready
Direct docking supported
|
|
E3L046843
BDB046843
|
BDBM50151027
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cc(Cl)ccc12
|
C22H22ClN3O 379.891000 |
LDRFPEHHPVCPGU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151027; PubChem:CID135448220
|
Local ready
Direct docking supported
|
|
E3L046844
BDB046844
|
BDBM50151028
O=c1[nH]c(CCCC2CC=C(c3ccccc3)CC2)nc2ccccc12
|
C23H24N2O 344.458000 |
ATCYMNXIYDUNDJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151028; PubChem:CID135524896
|
Local ready
Direct docking supported
|
|
E3L046845
BDB046845
|
BDBM50151030
O=c1[nH]c(CCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc12
|
C23H22F3N3O 413.443000 |
PGGINJKNXRCTFV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151030; PubChem:CID135431625
|
Local ready
Direct docking supported
|
|
E3L046846
BDB046846
|
BDBM50151031
O=c1[nH]c(CCCN2CCN(c3ccccc3)CC2)nc2ccccc12
|
C21H24N4O 348.450000 |
VOUINADYKXZIQJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151031; PubChem:CID135496179
|
Local ready
Direct docking supported
|
|
E3L046847
BDB046847
|
BDBM50151032
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2ccc(Cl)cc12
|
C22H22ClN3O 379.891000 |
YHFILTANHWGBSB-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151032; PubChem:CID135508445
|
Local ready
Direct docking supported
|
|
E3L046848
BDB046848
|
BDBM50151033
COc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccccc4)CC3)nc12
|
C23H25N3O2 375.472000 |
NIJHFZZPGQHQSK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151033; PubChem:CID135496193
|
Local ready
Direct docking supported
|
|
E3L046849
BDB046849
|
BDBM50151035
N#Cc1ccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)cc1
|
C23H22N4O 370.456000 |
MZHYWIJAWKIEEW-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151035; PubChem:CID135476518
|
Local ready
Direct docking supported
|
|
E3L046850
BDB046850
|
BDBM50151036
COc1cccc(C2=CCN(CCCc3nc4ccccc4c(=O)[nH]3)CC2)c1
|
C23H25N3O2 375.472000 |
WIORSGRRRUPEHT-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151036; PubChem:CID135476522
|
Local ready
Direct docking supported
|
|
E3L046851
BDB046851
|
BDBM50151037
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c(Cl)cc(Cl)cc12
|
C22H21Cl2N3O 414.336000 |
BLVNYUHPVLKCLO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151037; PubChem:CID135454888
|
Local ready
Direct docking supported
|
|
E3L046852
BDB046852
|
BDBM50151038
O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2cccc(F)c12
|
C22H22FN3O 363.436000 |
AGWUKGSYPXFPSJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50151038; PubChem:CID135489151
|
Local ready
Direct docking supported
|
|
E3L046853
BDB046853
|
BDBM50151392
O=C(O)c1ccnc(-c2cc(NC(=O)c3ccc(O)cc3)ccc2O)c1
|
C19H14N2O5 350.330000 |
MXKVATSZRALAIN-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50151392; PubChem:CID135567041
|
Local ready
Direct docking supported
|
|
E3L046854
BDB046854
|
BDBM50151393
Cc1cc(C(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)no1
|
C17H13N3O5 339.307000 |
SXVDKQLIPBWXCB-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50151393; PubChem:CID135567038
|
Local ready
Direct docking supported
|
|
E3L046855
BDB046855
|
BDBM50151397
COc1cccc(CC(=O)Nc2ccc(O)c(-c3cc(C(=O)O)ccn3)c2)c1
|
C21H18N2O5 378.384000 |
QSWJSOQQNWMPME-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50151397; PubChem:CID135567042
|
Local ready
Direct docking supported
|
|
E3L046856
BDB046856
|
BDBM50151399
COCC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
|
C15H14N2O5 302.286000 |
HHHINYOXTBYXCI-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50151399; PubChem:CID135567037
|
Local ready
Direct docking supported
|
|
E3L046857
BDB046857
|
BDBM50151401
CC(=O)Nc1ccc(O)c(-c2cc(C(=O)O)ccn2)c1
|
C14H12N2O4 272.260000 |
KWHVUGFDWSYWJF-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB, PubChem
BindingDB:BDBM50151401; PubChem:CID135567040
|
Local ready
Direct docking supported
|
|
E3L046858
BDB046858
|
BDBM50151583
CC(C)CC(NC(=O)C(CCCNN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O)C(C)C
|
C149H267N69O37 3617.221000 |
ASFVNLYGFOWACA-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50151583
|
Local ready
Direct docking supported
|
|
E3L046859
BDB046859
|
BDBM50151584
CC(C)CC(NC(=O)C(CCCNN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)COCCOCCNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O)C(C)C
|
C155H278N70O40 3762.379000 |
VDXPAATXFDQXHC-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50151584
|
Local ready
Direct docking supported
|
|
E3L046860
BDB046860
|
BDBM50151585
CC(C)CC(NC(=O)C(CCCNN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(N)=O)C(C)C
|
C149H267N69O37 3617.221000 |
PUBRGRCXXFZBOP-UHFFFAOYSA-N | P29375 | Lysine-specific demethylase 5A |
BindingDB
BindingDB:BDBM50151585
|
Local ready
Direct docking supported
|