| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044001
BDB044001
|
BDBM50018706
Cc1c(C(=O)NCCN2CCCC2)sc2c1[nH]c(=O)c1ccccc12
|
C19H21N3O2S 355.463000 |
MTOBQDMETSTOTD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018706; PubChem:CID90644175
|
Local ready
Direct docking supported
|
|
E3L044002
BDB044002
|
BDBM50018732
CN1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
|
C18H20N4O2 324.384000 |
ZGXIQNQONGNSAD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018732; PubChem:CID90644176
|
Local ready
Direct docking supported
|
|
E3L044003
BDB044003
|
BDBM50018742
CC(C)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
|
C20H24N4O2 352.438000 |
RVSBRHXVUBEDKU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018742; PubChem:CID90644177
|
Local ready
Direct docking supported
|
|
E3L044004
BDB044004
|
BDBM50018743
Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2[nH]c(=O)c3ccccc3c21
|
C24H24N4O2 400.482000 |
DTICZQLWUDDZCJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018743; PubChem:CID90644178
|
Local ready
Direct docking supported
|
|
E3L044005
BDB044005
|
BDBM50018744
COc1cccc(CN2CCN(C(=O)c3cc4[nH]c(=O)c5ccccc5c4n3C)CC2)c1
|
C25H26N4O3 430.508000 |
SBKROWGVYPNEHV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018744; PubChem:CID90644179
|
Local ready
Direct docking supported
|
|
E3L044006
BDB044006
|
BDBM50018745
Cn1c(C(=O)N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc2[nH]c(=O)c3ccccc3c21
|
C24H23N5O4 445.479000 |
BRLOXHLRMLECCH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018745; PubChem:CID90644180
|
Local ready
Direct docking supported
|
|
E3L044007
BDB044007
|
BDBM50018746
CC(C)S(=O)(=O)N1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
|
C20H24N4O4S 416.503000 |
FLVOEVWPISBNNH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018746; PubChem:CID90644181
|
Local ready
Direct docking supported
|
|
E3L044008
BDB044008
|
BDBM50018747
Cn1c(C(=O)N2CCCNCC2)cc2[nH]c(=O)c3ccccc3c21
|
C18H20N4O2 324.384000 |
GDBPIGSALGDYPY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018747; PubChem:CID86298602
|
Local ready
Direct docking supported
|
|
E3L044009
BDB044009
|
BDBM50018748
CN1CCCN(C(=O)c2cc3[nH]c(=O)c4ccccc4c3n2C)CC1
|
C19H22N4O2 338.411000 |
IKQKARNYHFFILV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018748; PubChem:CID90644182
|
Local ready
Direct docking supported
|
|
E3L044010
BDB044010
|
BDBM50018749
CN(C)CCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C
|
C17H20N4O2 312.373000 |
JQQUGUJBDAFXIG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018749; PubChem:CID90644183
|
Local ready
Direct docking supported
|
|
E3L044011
BDB044011
|
BDBM50018750
CN(C)CCCNC(=O)c1cc2[nH]c(=O)c3ccccc3c2n1C
|
C18H22N4O2 326.400000 |
WZQSMNVGGNTEQV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018750; PubChem:CID90644184
|
Local ready
Direct docking supported
|
|
E3L044012
BDB044012
|
BDBM50018751
Cn1c(C(=O)NCCCN2CCOCC2)cc2[nH]c(=O)c3ccccc3c21
|
C20H24N4O3 368.437000 |
FDUBMRNVMUNTLG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018751; PubChem:CID90644185
|
Local ready
Direct docking supported
|
|
E3L044013
BDB044013
|
BDBM50018752
Cn1c(C(=O)N2CCCNCC2)c(Cl)c2[nH]c(=O)c3ccccc3c21
|
C18H19ClN4O2 358.829000 |
DZANRVRUOVLTGE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018752; PubChem:CID90644186
|
Local ready
Direct docking supported
|
|
E3L044014
BDB044014
|
BDBM50018753
Cn1c(C(=O)N2CCCNCC2)c(Br)c2[nH]c(=O)c3ccccc3c21
|
C18H19BrN4O2 403.280000 |
YLDLPUCCEKVTRR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018753; PubChem:CID90644187
|
Local ready
Direct docking supported
|
|
E3L044015
BDB044015
|
BDBM50018754
CN1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
|
C19H22N4O2 338.411000 |
XLKDXIOMVRQKDE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018754; PubChem:CID90644188
|
Local ready
Direct docking supported
|
|
E3L044016
BDB044016
|
BDBM50018755
CN(C)C1CCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
|
C21H26N4O2 366.465000 |
FJZCSVBGUDNLRP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018755; PubChem:CID90644189
|
Local ready
Direct docking supported
|
|
E3L044017
BDB044017
|
BDBM50018756
Cn1c(C(=O)N2CC=C(c3ccc(F)cc3)CC2)cc2c1-c1ccccc1C(=O)NC2
|
C25H22FN3O2 415.468000 |
JGENBXKNWLOKRK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018756; PubChem:CID90644190
|
Local ready
Direct docking supported
|
|
E3L044018
BDB044018
|
BDBM50018757
CN1CCCN(C(=O)c2cc3c(n2C)-c2ccccc2C(=O)NC3)CC1
|
C20H24N4O2 352.438000 |
RTQWJEGAYFOZDQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018757; PubChem:CID90644191
|
Local ready
Direct docking supported
|
|
E3L044019
BDB044019
|
BDBM50018758
Cn1c(C(=O)N2CCNCC2)cc2[nH]c(=O)c3ccccc3c21
|
C17H18N4O2 310.357000 |
QGSPNVHRGUIXIK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50018758; PubChem:CID86298601
|
Local ready
Direct docking supported
|
|
E3L044020
BDB044020
|
Lorlatinib
C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
|
C21H19FN6O2 406.421000 |
IIXWYSCJSQVBQM-LLVKDONJSA-N | Q9HC35 | ALK tyrosine kinase receptor |
BindingDB, PubChem
BindingDB:BDBM50018830; PubChem:CID71731823
|
Local ready
Direct docking supported
|