| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L062001
BDB062001
|
BDBM50592266
NC(=O)/C=C/c1ccc(COc2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc1
|
C24H20N4O3 412.449000 |
JSGLUNPVTCZSDP-MDWZMJQESA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50592266; PubChem:CID168271383
|
Local ready
Direct docking supported
|
|
E3L062002
BDB062002
|
BDBM50592471
COc1ccc(C(=O)C(=O)c2c(-c3ccc(OC)cc3)nc(NC(=O)CN3CCc4cc(OC)c(OC)cc4C3)n2C)cc1
|
C33H34N4O7 598.656000 |
PWBYXAIWQPQYQN-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50592471; PubChem:CID168291925
|
Local ready
Direct docking supported
|
|
E3L062003
BDB062003
|
BDBM50592581
C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)CN=C(N)O1
|
C16H17FN4OS 332.404000 |
WUQLEOOOWJRETO-MRXNPFEDSA-N | Q7Z4S6 | Kinesin-like protein KIF21A |
BindingDB, PubChem
BindingDB:BDBM50592581; PubChem:CID168271474
|
Local ready
Direct docking supported
|
|
E3L062004
BDB062004
|
BDBM50592582
C[C@]1(CN2Cc3nc(-c4ccc(F)cc4)sc3C2)Cn2cc([N+](=O)[O-])nc2O1
|
C18H16FN5O3S 401.423000 |
QBSDZSVXFHUEOG-SFHVURJKSA-N | Q7Z4S6 | Kinesin-like protein KIF21A |
BindingDB, PubChem
BindingDB:BDBM50592582; PubChem:CID122460330
|
Local ready
Direct docking supported
|
|
E3L062005
BDB062005
|
BDBM50592654
O=C1CCC(N2C(=O)c3cccc(NC(=O)CNCCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C(=O)N1
|
C46H51FN8O8 862.960000 |
XWKNVYAPUMCWRU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592654
|
Local ready
Direct docking supported
|
|
E3L062006
BDB062006
|
BDBM50592655
C=C1C(=O)OC2C[C@@]3(C)CCC=C(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
|
C35H35FN4O4 594.687000 |
YFAVTRSCMQOEDC-OPYALOGVSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592655
|
Local ready
Direct docking supported
|
|
E3L062007
BDB062007
|
BDBM50592656
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CC4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
|
C38H38FN3O6 651.735000 |
QMOOMZKACJCRDD-KGRUJLHOSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592656
|
Local ready
Direct docking supported
|
|
E3L062008
BDB062008
|
BDBM50592657
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCC4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
|
C39H40FN3O6 665.762000 |
JKWLMZMBNXJKMX-CHMXZITNSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592657
|
Local ready
Direct docking supported
|
|
E3L062009
BDB062009
|
BDBM50592658
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCCC4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3=CC12
|
C40H42FN3O6 679.789000 |
LAAPDJWGKNKYCK-VWERMSHESA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592658
|
Local ready
Direct docking supported
|
|
E3L062010
BDB062010
|
BDBM50592659
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CC4CCCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)C4)C3=CC12
|
C38H38FN3O6 651.735000 |
BMGRAXBLUOPOPT-VGGYOFDRSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592659
|
Local ready
Direct docking supported
|
|
E3L062011
BDB062011
|
BDBM50592660
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)C4CN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)C4)C3=CC12
|
C35H32FN3O6 609.654000 |
AZRYBQOFUMYXNI-HDRCEPDYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592660
|
Local ready
Direct docking supported
|
|
E3L062012
BDB062012
|
BDBM50592661
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
|
C31H27FN2O5 526.564000 |
WZWPXFAWWMKVDE-TWDLTGNASA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50592661; PubChem:CID168280436
|
Local ready
Direct docking supported
|
|
E3L062013
BDB062013
|
BDBM50592662
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
|
C34H32FN3O6 597.643000 |
JLDIVCFTWRUSPU-SHEKFCCPSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592662
|
Local ready
Direct docking supported
|
|
E3L062014
BDB062014
|
BDBM50592663
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)CCN(C)C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
|
C35H34FN3O6 611.670000 |
SKWVOLGLSLLIKP-HDRCEPDYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592663
|
Local ready
Direct docking supported
|
|
E3L062015
BDB062015
|
BDBM50592664
C=C1C(=O)OC2C[C@@]3(C)CCC=C(COC(=O)COCCOCCNC(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)C3=CC12
|
C37H38FN3O8 671.722000 |
OSJCSKGJXSCVOK-DALFMPALSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592664
|
Local ready
Direct docking supported
|
|
E3L062016
BDB062016
|
BDBM50592665
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
|
C35H39FN4O4 598.719000 |
KXDBXDJUCWCPPK-IROMEWDXSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592665
|
Local ready
Direct docking supported
|
|
E3L062017
BDB062017
|
BDBM50592666
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
|
C37H42FN5O5 655.771000 |
VDPVDEYEWFMRAG-QKLXZVGWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592666
|
Local ready
Direct docking supported
|
|
E3L062018
BDB062018
|
BDBM50592667
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
|
C38H44FN5O5 669.798000 |
PEDNLNJDSWXPFY-KJWDQOKMSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592667
|
Local ready
Direct docking supported
|
|
E3L062019
BDB062019
|
BDBM50592668
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
|
C39H46FN5O5 683.825000 |
PMRTUNMPWICIJZ-IHIAKBFJSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592668
|
Local ready
Direct docking supported
|
|
E3L062020
BDB062020
|
BDBM50592669
C[C@H]1CCC[C@]2(C)CC3OC(=O)C(CNCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)C3C=C12
|
C43H54FN5O5 739.933000 |
GAKZRPWEFVVUIK-BGVLZMLFSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50592669
|
Local ready
Direct docking supported
|