| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L016521
BDB016521
|
BDBM355844
Cn1cc2c(n1)C(=O)NC/C=C\CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
|
C20H21N7O2 391.435000 |
VFKSBPDPFVEQDD-RQOWECAXSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM355844; PubChem:CID122472103
|
Local ready
Direct docking supported
|
|
E3L016522
BDB016522
|
BDBM355845
Cn1cc2c(n1)C(=O)NCC(O)C(O)CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
|
C20H23N7O4 425.449000 |
FVYUSYCCSKFISZ-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM355845; PubChem:CID122472106
|
Local ready
Direct docking supported
|
|
E3L016523
BDB016523
|
BDBM355846
Cn1cc2c(n1)C(=O)NCCCC(O)C(O)Cn1cc(cn1)-c1cccc(n1)C(=O)N2
|
C20H23N7O4 425.449000 |
AOMLTNPOZVEKEN-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM355846; PubChem:CID122472105
|
Local ready
Direct docking supported
|
|
E3L016524
BDB016524
|
BDBM355847
Cn1cc2c(n1)C(=O)NCCC(O)C(O)CCn1cc(cn1)-c1cccc(n1)C(=O)N2
|
C20H23N7O4 425.449000 |
QPEFRSUIXIWDNX-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM355847; PubChem:CID122472107
|
Local ready
Direct docking supported
|
|
E3L016525
BDB016525
|
BDBM355851
Cn1cc2c(n1)C(=O)NCCC/C=C\Cn1cc(cn1)-c1cccc(n1)C(=O)N2
|
C20H21N7O2 391.435000 |
LUZCLIOCMADQAB-HYXAFXHYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM355851; PubChem:CID122472111
|
Local ready
Direct docking supported
|
|
E3L016526
BDB016526
|
BDBM355852
Cn1cc2c(n1)C(=O)NCCCC#CCn1cc(cn1)-c1cccc(n1)C(=O)N2
|
C20H19N7O2 389.419000 |
BNBWQHVAKHOGPJ-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM355852; PubChem:CID122472112
|
Local ready
Direct docking supported
|
|
E3L016527
BDB016527
|
BDBM357013
c1ccc(-c2cccc3nc(-c4cncnc4)nc(NCc4ccccn4)c23)cc1
|
C24H18N6 390.450000 |
UVJHJIXYGIZLLF-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM357013; PubChem:CID51030636
|
Local ready
Direct docking supported
|
|
E3L016528
BDB016528
|
BDBM360431
COCC1(NS(=O)(=O)Nc2nccc(Cc3cc(C(N)=O)c(Nc4ccc(I)cc4F)c(F)c3F)c2F)CC1
|
C24H22F4IN5O4S 679.434000 |
QHNDLISOJCGFBM-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM360431; PubChem:CID156808699
|
Local ready
Direct docking supported
|
|
E3L016529
BDB016529
|
BDBM360440
CC(O)CNS(=O)(=O)Nc1nccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)c(F)c2F)c1F
|
C22H20F4IN5O4S 653.396000 |
MQQWOJADUXWJBJ-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM360440; PubChem:CID162767576
|
Local ready
Direct docking supported
|
|
E3L016530
BDB016530
|
BDBM370915
Cn1c(=O)c(=O)n(CC2CC2)c2ccc(S(=O)(=O)NC3(C)CC3)cc21
|
C17H21N3O4S 363.439000 |
DSMVOEJLVLRBBD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM370915; PubChem:CID121398273
|
Local ready
Direct docking supported
|
|
E3L016531
BDB016531
|
BDBM370916
Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
|
C17H21N3O4S 363.439000 |
AXMXMMJXTSJFHK-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM370916; PubChem:CID121398509
|
Local ready
Direct docking supported
|
|
E3L016532
BDB016532
|
US10239843, Example 41
CNc1nc2ccc(S(=O)(=O)NC3(C)CC3)cc2n(C)c1=O
|
C14H18N4O3S 322.390000 |
UGKIAMWKCGKEMD-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM370934; PubChem:CID121398477
|
Local ready
Direct docking supported
|
|
E3L016533
BDB016533
|
US10239843, Example 80
Cn1c(C2CC2)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O
|
C16H19N3O3S 333.413000 |
GYPMKJNGKWRGEX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM370973; PubChem:CID121398206
|
Local ready
Direct docking supported
|
|
E3L016534
BDB016534
|
BDBM370991
CC1(NS(=O)(=O)c2ccc3nc(N4CCCC4)[nH]c(=O)c3c2)CC1
|
C16H20N4O3S 348.428000 |
RKWJFJCIRUEBIC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM370991; PubChem:CID137108820
|
Local ready
Direct docking supported
|
|
E3L016535
BDB016535
|
BDBM371026
Cc1nc(C)c(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)s1
|
C19H22N4O4S2 434.543000 |
NMGNSNUSOVFCDS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM371026; PubChem:CID121398751
|
Local ready
Direct docking supported
|
|
E3L016536
BDB016536
|
BDBM371049
Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(CC3CC3)c2=O)s1
|
C21H24N4O4S2 460.581000 |
VHRYOZHNFLYWFP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM371049; PubChem:CID121398248
|
Local ready
Direct docking supported
|
|
E3L016537
BDB016537
|
BDBM371051
Cc1noc(C)c1Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(CC2CC2)c1=O
|
C22H26N4O5S 458.540000 |
HZENJCZDXMQKND-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM371051; PubChem:CID121398697
|
Local ready
Direct docking supported
|
|
E3L016538
BDB016538
|
BDBM371054
C#CCn1c(=O)n(Cc2cnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
|
C20H20N4O4S2 444.538000 |
ZTRGGZMUZCZXTL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM371054; PubChem:CID121398292
|
Local ready
Direct docking supported
|
|
E3L016539
BDB016539
|
BDBM371055
Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(Cc3sc(C)nc3C)c2=O)s1
|
C23H25N5O4S3 531.685000 |
QOEXRJYTAZZRPL-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM371055
|
Local ready
Direct docking supported
|
|
E3L016540
BDB016540
|
US10239843, Example 163
Cc1cc(Cn2c(=O)n(Cc3c[nH]c(C)n3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
|
C23H27N7O4S 497.581000 |
KKBWBQIYHLEHQP-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM371056; PubChem:CID162299167
|
Local ready
Direct docking supported
|