| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L044921
BDB044921
|
BDBM50048365
Nc1nc2c3ccc(NCCO)cc3nc(Cc3ccc4c(c3)OCO4)n2n1
|
C19H18N6O3 378.392000 |
QPVNTDBWWRFMIC-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50048365; PubChem:CID50938552
|
Local ready
Direct docking supported
|
|
E3L044922
BDB044922
|
BDBM50048374
CN1CCN(c2cc(F)c3c(c2)nc(Cc2ccc4c(c2)OCO4)n2nc(N)nc32)CC1
|
C22H22FN7O2 435.463000 |
QUYGYUVUHYMMRW-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50048374; PubChem:CID51037948
|
Local ready
Direct docking supported
|
|
E3L044923
BDB044923
|
3-(1H-indol-2-ylmethyl)-1-methylindole
Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc21
|
C18H16N2 260.340000 |
XSEDDFYLKCPNEV-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049057; PubChem:CID118709595
|
Local ready
Direct docking supported
|
|
E3L044924
BDB044924
|
3-(1H-indol-2-ylmethyl)-5-methoxy-1H-indole
COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
|
C18H16N2O 276.339000 |
XKHNUOWONZJDIJ-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049058; PubChem:CID12989853
|
Local ready
Direct docking supported
|
|
E3L044925
BDB044925
|
5-chloro-3-(1H-indol-2-ylmethyl)-1H-indole
Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
|
C17H13ClN2 280.758000 |
OSTIXKKSSZMBPY-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049059; PubChem:CID118709594
|
Local ready
Direct docking supported
|
|
E3L044926
BDB044926
|
3-((1H-Indol-2-yl)methyl)-1H-indole
c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1
|
C17H14N2 246.313000 |
SHXKYUYEFDONQC-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049060; PubChem:CID10900930
|
Local ready
Direct docking supported
|
|
E3L044927
BDB044927
|
2-[(1-methylindol-3-yl)methyl]-1H-indole-3-carbaldehyde
Cn1cc(Cc2[nH]c3ccccc3c2C=O)c2ccccc21
|
C19H16N2O 288.350000 |
CMFUZBUFEXLHQF-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049061; PubChem:CID118709593
|
Local ready
Direct docking supported
|
|
E3L044928
BDB044928
|
BDBM50049062
COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
|
C19H16N2O2 304.349000 |
YSCCCRCXQOQKCP-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049062; PubChem:CID118709592
|
Local ready
Direct docking supported
|
|
E3L044929
BDB044929
|
BDBM50049063
O=Cc1c(Cc2c[nH]c3c(Cl)cccc23)[nH]c2ccccc12
|
C18H13ClN2O 308.768000 |
QPZQCZQBBSFPNP-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049063; PubChem:CID118709591
|
Local ready
Direct docking supported
|
|
E3L044930
BDB044930
|
BDBM50049064
O=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12
|
C18H13ClN2O 308.768000 |
IDDUUHHPSKLXPI-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049064; PubChem:CID118709590
|
Local ready
Direct docking supported
|
|
E3L044931
BDB044931
|
2-((1H-indol-3-yl)methyl)-1H-indole-3-carbaldehyde
O=Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
|
C18H14N2O 274.323000 |
GBEJDLJINBVBFG-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM50049065; PubChem:CID10265357
|
Local ready
Direct docking supported
|
|
E3L044932
BDB044932
|
BDBM50049240
CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1
|
C19H20N2O3S 356.447000 |
IYYGBZJXHJSLEV-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50049240; PubChem:CID53942694
|
Local ready
Direct docking supported
|
|
E3L044933
BDB044933
|
BDBM50049243
CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1
|
C18H23NO3S 333.453000 |
YNQLJZYIOAPXMU-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50049243; PubChem:CID54517840
|
Local ready
Direct docking supported
|
|
E3L044934
BDB044934
|
BDBM50049244
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1nc2ccccc2o1
|
C20H19N3O4S 397.456000 |
YDFXQSJZFCAXMK-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50049244; PubChem:CID54502237
|
Local ready
Direct docking supported
|
|
E3L044935
BDB044935
|
BDBM50049246
O=c1[nH]c(O)c(Cc2ccc3c(c2)CC[C@H](Cc2ccccc2)O3)s1
|
C20H19NO3S 353.443000 |
PMUPDWITIYZSPY-MRXNPFEDSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50049246; PubChem:CID54197398
|
Local ready
Direct docking supported
|
|
E3L044936
BDB044936
|
Galangin
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12
|
C15H10O5 270.240000 |
VCCRNZQBSJXYJD-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50049391; PubChem:CID5281616
|
Local ready
Direct docking supported
|
|
E3L044937
BDB044937
|
BDBM50050550
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CC4CC(C3)CC2C4)cc1
|
C36H42N2O4 566.742000 |
GRIHSHBOOIEZBN-YQNGJPPUSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50050550; PubChem:CID118708443
|
Local ready
Direct docking supported
|
|
E3L044938
BDB044938
|
BDBM50050551
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CC3CCC(C3)C2)cc1
|
C34H40N2O4 540.704000 |
SOCVTCXYXPQYPF-VMJMFXBVSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50050551; PubChem:CID118708442
|
Local ready
Direct docking supported
|
|
E3L044939
BDB044939
|
BDBM50050552
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CCC3)cc1
|
C35H42N2O4 554.731000 |
HTWMBKHFCRGFJX-WHIWCKBPSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50050552; PubChem:CID118708441
|
Local ready
Direct docking supported
|
|
E3L044940
BDB044940
|
BDBM50050553
CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2C3CCCC2CC3)cc1
|
C34H40N2O4 540.704000 |
JRGNQRQWJGAPES-WWUHRCHBSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50050553; PubChem:CID102313442
|
Local ready
Direct docking supported
|