| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045761
BDB045761
|
2-Nitro-6(5H)-phenanthridinone
O=[N+]([O-])c1ccc2nc(O)c3ccccc3c2c1
|
C13H8N2O3 240.218000 |
KLNFQJDLPUPRJZ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50101127; PubChem:CID157180
|
Local ready
Direct docking supported
|
|
E3L045762
BDB045762
|
BDBM50101129
O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=O)c1cc(F)ccc12
|
C20H20FN3O3 369.396000 |
HPQVTAKNIDPEDA-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50101129; PubChem:CID9864119
|
Local ready
Direct docking supported
|
|
E3L045763
BDB045763
|
6-Oxo-5,6-dihydro-phenanthridine-10-carboxylic acid
O=C(O)c1cccc2c(=O)[nH]c3ccccc3c12
|
C14H9NO3 239.230000 |
MGVLGZUCBGQQKX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50101130; PubChem:CID12494569
|
Local ready
Direct docking supported
|
|
E3L045764
BDB045764
|
Vtp-194204
CC(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
|
C24H32O2 352.518000 |
BOOOLEGQBVUTKC-NVQSDHBMSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50101445; PubChem:CID9863341
|
Local ready
Direct docking supported
|
|
E3L045765
BDB045765
|
2-Heptyl-7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CCCCCCCc1oc2cc(O)ccc2c(=O)c1-c1ccc(O)cc1
|
C22H24O4 352.430000 |
KKJUVZPJQAOMAK-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50102650; PubChem:CID118722565
|
Local ready
Direct docking supported
|
|
E3L045766
BDB045766
|
Dihydroformononetin
COc1ccc(C2COc3cc(O)ccc3C2=O)cc1
|
C16H14O4 270.284000 |
INYISIYHXQDCPK-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50102651; PubChem:CID14730796
|
Local ready
Direct docking supported
|
|
E3L045767
BDB045767
|
BDBM50102652
COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1
|
C16H16O4 272.300000 |
CCOJFDRSZSSKOG-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50102652; PubChem:CID3584988
|
Local ready
Direct docking supported
|
|
E3L045768
BDB045768
|
BDBM50102661
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
|
C22H18N4O3 386.411000 |
FRAOYGZBTRQIIP-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102661; PubChem:CID135566704
|
Local ready
Direct docking supported
|
|
E3L045769
BDB045769
|
BDBM50102662
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
|
C23H20N4O3 400.438000 |
FTPRXFGKAYDBGZ-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102662; PubChem:CID137083628
|
Local ready
Direct docking supported
|
|
E3L045770
BDB045770
|
BDBM50102663
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
|
C24H22N4O4 430.464000 |
YBJZSILFXVVNBY-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102663; PubChem:CID68678653
|
Local ready
Direct docking supported
|
|
E3L045771
BDB045771
|
BDBM50102664
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
|
C24H20N4O5 444.447000 |
VAJKCEBFUQHYLC-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102664; PubChem:CID78673832
|
Local ready
Direct docking supported
|
|
E3L045772
BDB045772
|
BDBM50102665
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
|
C24H21N5O4 443.463000 |
BWBXMAUREFHJBK-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102665; PubChem:CID118716791
|
Local ready
Direct docking supported
|
|
E3L045773
BDB045773
|
BDBM50102666
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
|
C22H19N5O3 401.426000 |
PHIBSMYTSFICFG-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102666; PubChem:CID137083629
|
Local ready
Direct docking supported
|
|
E3L045774
BDB045774
|
BDBM50102667
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
|
C29H26N6O3 506.566000 |
LCHQFTFHRSXLRC-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102667; PubChem:CID137083630
|
Local ready
Direct docking supported
|
|
E3L045775
BDB045775
|
BDBM50102668
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
|
C20H17N3O4 363.373000 |
NTSFJJIHHGTJMZ-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102668; PubChem:CID118716796
|
Local ready
Direct docking supported
|
|
E3L045776
BDB045776
|
BDBM50102669
O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
|
C19H14N4O5 378.344000 |
QFXQBOSIGGGQEW-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102669; PubChem:CID78673833
|
Local ready
Direct docking supported
|
|
E3L045777
BDB045777
|
N-(4-benzamidophenyl)-4-hydroxy-3-methoxybenzamide
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
|
C21H18N2O4 362.385000 |
UYFFSIZTHSXSLU-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102670; PubChem:CID118716797
|
Local ready
Direct docking supported
|
|
E3L045778
BDB045778
|
BDBM50102671
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
|
C21H19N3O4 377.400000 |
CKGRPOQFYXSXGV-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102671; PubChem:CID118716798
|
Local ready
Direct docking supported
|
|
E3L045779
BDB045779
|
BDBM50102672
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
|
C23H20N2O6 420.421000 |
QSRVAEUKHQBJSC-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102672; PubChem:CID118716799
|
Local ready
Direct docking supported
|
|
E3L045780
BDB045780
|
BDBM50102673
COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
|
C24H19N5O5 457.446000 |
IDGYBMGDEPAAQL-UHFFFAOYSA-N | P51617 | Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50102673; PubChem:CID78673835
|
Local ready
Direct docking supported
|