| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L064081
BDB064081
|
BDBM50628131
CN1C(=S)NC(=O)/C1=C/c1n[nH]c2ccccc12
|
C12H10N4OS 258.306000 |
QFLIXOMVZXEVSS-POHAHGRESA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628131
|
Local ready
Direct docking supported
|
|
E3L064082
BDB064082
|
BDBM50628132
CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
|
C13H12N4OS 272.333000 |
QSVICKPYODNYBN-XFFZJAGNSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628132
|
Local ready
Direct docking supported
|
|
E3L064083
BDB064083
|
BDBM50628133
O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1C1CC1
|
C14H12N4OS 284.344000 |
BZRMGZLOJDWWFU-GHXNOFRVSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628133
|
Local ready
Direct docking supported
|
|
E3L064084
BDB064084
|
BDBM50628134
C#CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
|
C14H10N4OS 282.328000 |
OIJWAUAIXZPMNC-WQLSENKSSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628134
|
Local ready
Direct docking supported
|
|
E3L064085
BDB064085
|
BDBM50628135
C=CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
|
C14H12N4OS 284.344000 |
HNAKMESTKMNKBS-WQLSENKSSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628135
|
Local ready
Direct docking supported
|
|
E3L064086
BDB064086
|
BDBM50628136
CC#CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
|
C15H12N4OS 296.355000 |
XPTGBYLSNRBDAL-LCYFTJDESA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628136
|
Local ready
Direct docking supported
|
|
E3L064087
BDB064087
|
BDBM50628137
O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1c1ccccc1
|
C17H12N4OS 320.377000 |
OWTZAIVJAMHVBR-GDNBJRDFSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628137
|
Local ready
Direct docking supported
|
|
E3L064088
BDB064088
|
BDBM50628138
O=C1/C(=C/c2n[nH]c3ccccc23)NC(=S)N1CCO
|
C13H12N4O2S 288.332000 |
IURIAYRVJIYMKR-XFFZJAGNSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628138
|
Local ready
Direct docking supported
|
|
E3L064089
BDB064089
|
BDBM50628139
CC(=O)NCCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
|
C15H15N5O2S 329.385000 |
BMWQTJNKPBNXIJ-JYRVWZFOSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628139
|
Local ready
Direct docking supported
|
|
E3L064090
BDB064090
|
BDBM50628140
CN(C)CCN1C(=O)/C(=C/c2n[nH]c3ccccc23)NC1=S
|
C15H17N5OS 315.402000 |
VBUNGYKQBZYZRR-LCYFTJDESA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM50628140
|
Local ready
Direct docking supported
|
|
E3L064091
BDB064091
|
BDBM50628418
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccco2)C1
|
C25H19FN6O3 470.464000 |
CRYMEWJWHHAAQJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628418; PubChem:CID172460268
|
Local ready
Direct docking supported
|
|
E3L064092
BDB064092
|
Parp1/2-IN-3
Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
|
C26H21FN6O3 484.491000 |
QDPSJQULHBXXHG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628419; PubChem:CID172419470
|
Local ready
Direct docking supported
|
|
E3L064093
BDB064093
|
BDBM50628420
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccoc2)C1
|
C25H19FN6O3 470.464000 |
HZSQIERMGZPHHK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628420; PubChem:CID172443751
|
Local ready
Direct docking supported
|
|
E3L064094
BDB064094
|
BDBM50628421
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccno2)C1
|
C24H18FN7O3 471.452000 |
HBRCXTDBULOPOH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628421; PubChem:CID172460496
|
Local ready
Direct docking supported
|
|
E3L064095
BDB064095
|
BDBM50628422
Cc1nc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cs1
|
C25H20FN7O2S 501.547000 |
FSWQYXVSEUQTQS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628422; PubChem:CID172464470
|
Local ready
Direct docking supported
|
|
E3L064096
BDB064096
|
BDBM50628423
Cn1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
|
C25H21FN8O2 484.495000 |
QEFAGVNFWRMPRZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628423; PubChem:CID129261897
|
Local ready
Direct docking supported
|
|
E3L064097
BDB064097
|
BDBM50628424
Cn1cc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
|
C25H21FN8O2 484.495000 |
OYPAIWUICVJMDA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628424; PubChem:CID129261995
|
Local ready
Direct docking supported
|
|
E3L064098
BDB064098
|
BDBM50628425
Cc1cccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)n1
|
C27H22FN7O2 495.518000 |
ZBFHNPZRPLQTCL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628425; PubChem:CID172470594
|
Local ready
Direct docking supported
|
|
E3L064099
BDB064099
|
BDBM50628426
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2C2CCOC2)C1
|
C25H23FN6O3 474.496000 |
MWYWHKGOAHOWAR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628426; PubChem:CID172440941
|
Local ready
Direct docking supported
|
|
E3L064100
BDB064100
|
BDBM50628427
N#Cc1ccc(-c2nnc3n2CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)o1
|
C26H18FN7O3 495.474000 |
YNVKYRXMEZSOTQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50628427; PubChem:CID172441802
|
Local ready
Direct docking supported
|