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Compile Data Set for Download or QSAR

Found 242 hits Enz. Inhib. hit(s) with Target = 'Aryl hydrocarbon receptor' AND taxid = 9606   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 28n/an/an/an/an/an/a



University of Maryland

Curated by ChEMBL


Assay Description
Inhibition of aryl hydrocarbon receptor


Bioorg Med Chem 15: 5047-60 (2007)


Article DOI: 10.1016/j.bmc.2007.05.046
BindingDB Entry DOI: 10.7270/Q20R9Q7F
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191420
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+
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n/an/a 5.20E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191436
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CC[NH2+]CC1
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/p+2/b27-20+
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n/an/a 5.40E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191401
PNG
((2'Z,3' E)-1-methyl-7-bromoindirubin-3'-[O-(2-pyrr...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCC[NH+]2CCCC2)c2cccc(Br)c12
Show InChI InChI=1S/C23H23BrN4O2/c1-27-22-16(8-6-9-17(22)24)19(23(27)29)21-20(15-7-2-3-10-18(15)25-21)26-30-14-13-28-11-4-5-12-28/h2-3,6-10,29H,4-5,11-14H2,1H3/p+1/b26-20+
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n/an/a 1.30E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191395
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-pyrro...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCCN2CCCC2)c2cccc(Br)c12
Show InChI InChI=1S/C23H23BrN4O2/c1-27-22-16(8-6-9-17(22)24)19(23(27)29)21-20(15-7-2-3-10-18(15)25-21)26-30-14-13-28-11-4-5-12-28/h2-3,6-10,29H,4-5,11-14H2,1H3/b26-20+
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n/an/a 1.88E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191405
PNG
((2'Z,3'E)-7-bromoindirubin-3'-oxime | CHEMBL373834)
Show SMILES Oc1[nH]c2c(Br)cccc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10BrN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18-19,21H
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n/an/a 2.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191422
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-dimet...)
Show SMILES C[NH+](C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12
Show InChI InChI=1S/C21H21BrN4O2/c1-25(2)11-12-28-24-18-13-7-4-5-10-16(13)23-19(18)17-14-8-6-9-15(22)20(14)26(3)21(17)27/h4-10,27H,11-12H2,1-3H3/p+1/b24-18+
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n/an/a 2.40E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191396
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-dimethylaminoe...)
Show SMILES CN(C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12
Show InChI InChI=1S/C20H19BrN4O2/c1-25(2)10-11-27-24-18-12-6-3-4-9-15(12)22-19(18)16-13-7-5-8-14(21)17(13)23-20(16)26/h3-9,23,26H,10-11H2,1-2H3/b24-18+
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n/an/a 2.50E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191415
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-pyrrolidin-1-y...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27/h1-2,5-9,25,28H,3-4,10-13H2/p+1/b26-20+
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n/an/a>3.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191411
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-dimethylaminoe...)
Show SMILES C[NH+](C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12
Show InChI InChI=1S/C20H19BrN4O2/c1-25(2)10-11-27-24-18-12-6-3-4-9-15(12)22-19(18)16-13-7-5-8-14(21)17(13)23-20(16)26/h3-9,23,26H,10-11H2,1-2H3/p+1/b24-18+
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n/an/a>3.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75445
PNG
(3-(5-o-Tolyl-[1,2,4]oxadiazol-3-yl)-pyridine | 5-(...)
Show SMILES Cc1ccccc1-c1nc(no1)-c1cccnc1
Show InChI InChI=1S/C14H11N3O/c1-10-5-2-3-7-12(10)14-16-13(17-18-14)11-6-4-8-15-9-11/h2-9H,1H3
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n/an/an/an/a 1.74E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM71633
PNG
((3-Amino-8-methyl-thieno[2,3-b]quinolin-2-yl)-morp...)
Show SMILES Cc1cccc2cc3c(N)c(sc3nc12)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H17N3O2S/c1-10-3-2-4-11-9-12-13(18)15(23-16(12)19-14(10)11)17(21)20-5-7-22-8-6-20/h2-4,9H,5-8,18H2,1H3
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75446
PNG
(2-Methoxy-N-(5-thiophen-2-yl-[1,3,4]thiadiazol-2-y...)
Show SMILES COCC(=O)Nc1nnc(s1)-c1cccs1
Show InChI InChI=1S/C9H9N3O2S2/c1-14-5-7(13)10-9-12-11-8(16-9)6-3-2-4-15-6/h2-4H,5H2,1H3,(H,10,12,13)
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n/an/an/an/a 6.26E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75447
PNG
(MLS000031358 | N-(2-ethoxyphenyl)-6-quinoxalinecar...)
Show SMILES CCOc1ccccc1NC(=O)c1ccc2nccnc2c1
Show InChI InChI=1S/C17H15N3O2/c1-2-22-16-6-4-3-5-14(16)20-17(21)12-7-8-13-15(11-12)19-10-9-18-13/h3-11H,2H2,1H3,(H,20,21)
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n/an/an/an/a 2.21E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75448
PNG
(3-oxidanidyl-8-phenyl-4,5-dihydro-[1,2,5]oxadiazol...)
Show SMILES [O-]n1[o+]nc-2c1CCc1nnc(cc-21)-c1ccccc1
Show InChI InChI=1S/C14H10N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2
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n/an/an/an/a 2.83E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75449
PNG
(MLS000041272 | N-(1,7-dimethyl-3-pyrazolo[3,4-b]qu...)
Show SMILES CCCC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
Show InChI InChI=1S/C16H18N4O/c1-4-5-14(21)18-15-12-9-11-7-6-10(2)8-13(11)17-16(12)20(3)19-15/h6-9H,4-5H2,1-3H3,(H,18,19,21)
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM39542
PNG
(MLS000041972 | N-[5-(2-methoxyphenyl)-1,3,4-thiadi...)
Show SMILES COc1ccccc1-c1nnc(NC(C)=O)s1
Show InChI InChI=1S/C11H11N3O2S/c1-7(15)12-11-14-13-10(17-11)8-5-3-4-6-9(8)16-2/h3-6H,1-2H3,(H,12,14,15)
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n/an/an/an/a 1.10E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75450
PNG
(MLS000041275 | N-(1,7-dimethyl-3-pyrazolo[3,4-b]qu...)
Show SMILES CC(C)CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
Show InChI InChI=1S/C17H20N4O/c1-10(2)7-15(22)19-16-13-9-12-6-5-11(3)8-14(12)18-17(13)21(4)20-16/h5-6,8-10H,7H2,1-4H3,(H,19,20,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75451
PNG
(MLS000041173 | N-[5-(2-ethoxyethyl)-1,3,4-thiadiaz...)
Show SMILES CCOCCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1
Show InChI InChI=1S/C15H19N3O4S/c1-4-22-8-7-13-17-18-15(23-13)16-14(19)10-5-6-11(20-2)12(9-10)21-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,18,19)
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n/an/an/an/a 6.13E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM48124
PNG
((4,8-dimethylquinazolin-2-yl)-[3-(3-morpholinoprop...)
Show SMILES Cc1cccc2c(C)nc(NC3=NCN(CCCN4CCOCC4)CN3)nc12
Show InChI InChI=1S/C20H29N7O/c1-15-5-3-6-17-16(2)23-20(24-18(15)17)25-19-21-13-27(14-22-19)8-4-7-26-9-11-28-12-10-26/h3,5-6H,4,7-14H2,1-2H3,(H2,21,22,23,24,25)
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n/an/an/an/a 1.21E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM38363
PNG
((6Z)-4-ethyl-3-hydroxy-6-[1-(hydroxyamino)-2-(2-qu...)
Show SMILES CCc1cc(C(Cc2ccc3ccccc3n2)N=O)c(O)cc1O
Show InChI InChI=1S/C19H18N2O3/c1-2-12-9-15(19(23)11-18(12)22)17(21-24)10-14-8-7-13-5-3-4-6-16(13)20-14/h3-9,11,17,22-23H,2,10H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM68469
PNG
(MLS000054003 | N-(5-chloranylpyridin-2-yl)-2-[(4-m...)
Show SMILES Cc1csc(SCC(=O)Nc2ccc(Cl)cn2)n1
Show InChI InChI=1S/C11H10ClN3OS2/c1-7-5-17-11(14-7)18-6-10(16)15-9-3-2-8(12)4-13-9/h2-5H,6H2,1H3,(H,13,15,16)
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n/an/an/an/a 1.54E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75452
PNG
(MLS000092095 | N-(1,2-oxazol-3-yl)-5-oxidanylidene...)
Show SMILES O=C(Nc1ccon1)c1cnc2sccn2c1=O
Show InChI InChI=1S/C10H6N4O3S/c15-8(12-7-1-3-17-13-7)6-5-11-10-14(9(6)16)2-4-18-10/h1-5H,(H,12,13,15)
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n/an/an/an/a 1.85E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM59652
PNG
(5-amino-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-...)
Show SMILES Nc1[nH]ncc1C(=O)Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C11H9F3N4O/c12-11(13,14)6-2-1-3-7(4-6)17-10(19)8-5-16-18-9(8)15/h1-5H,(H,17,19)(H3,15,16,18)
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n/an/an/an/a 1.25E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75453
PNG
(2-(2-Imidazol-1-yl-acetylamino)-benzoic acid methy...)
Show SMILES COC(=O)c1ccccc1NC(=O)Cn1ccnc1
Show InChI InChI=1S/C13H13N3O3/c1-19-13(18)10-4-2-3-5-11(10)15-12(17)8-16-7-6-14-9-16/h2-7,9H,8H2,1H3,(H,15,17)
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n/an/an/an/a 2.18E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75454
PNG
(MLS000100066 | N-[3-(5-chloranyl-1,3-benzoxazol-2-...)
Show SMILES Clc1ccc2oc(nc2c1)-c1cccc(NC(=O)C2CCCO2)c1
Show InChI InChI=1S/C18H15ClN2O3/c19-12-6-7-15-14(10-12)21-18(24-15)11-3-1-4-13(9-11)20-17(22)16-5-2-8-23-16/h1,3-4,6-7,9-10,16H,2,5,8H2,(H,20,22)
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n/an/an/an/a 2.58E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75455
PNG
(MLS000064056 | N-(2,5-dimethoxy-4-propionamido-phe...)
Show SMILES CCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
Show InChI InChI=1S/C18H20N2O4/c1-4-17(21)19-13-10-16(24-3)14(11-15(13)23-2)20-18(22)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,19,21)(H,20,22)
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n/an/an/an/a 1.85E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM37443
PNG
(6-(1,3-benzothiazol-2-yl)-2-N,2-N-dimethyl-1,3,5-t...)
Show SMILES CN(C)c1nc(N)nc(n1)-c1nc2ccccc2s1
Show InChI InChI=1S/C12H12N6S/c1-18(2)12-16-9(15-11(13)17-12)10-14-7-5-3-4-6-8(7)19-10/h3-6H,1-2H3,(H2,13,15,16,17)
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n/an/an/an/a 845n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM49288
PNG
((5-chloro-2-pyridyl)-[4-(2-thienyl)thiazol-2-yl]am...)
Show SMILES Clc1ccc(Nc2nc(cs2)-c2cccs2)nc1
Show InChI InChI=1S/C12H8ClN3S2/c13-8-3-4-11(14-6-8)16-12-15-9(7-18-12)10-2-1-5-17-10/h1-7H,(H,14,15,16)
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n/an/an/an/a 1.58E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75456
PNG
(2-(3-acetamidophenoxy)-N-(4-fluorophenyl)acetamide...)
Show SMILES CC(=O)Nc1cccc(OCC(=O)Nc2ccc(F)cc2)c1
Show InChI InChI=1S/C16H15FN2O3/c1-11(20)18-14-3-2-4-15(9-14)22-10-16(21)19-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
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n/an/an/an/a 1.06E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75457
PNG
(2-[4-(4-methoxyphenyl)-1-piperazinyl]-4-methyl-1H-...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)c1cc(C)c2ccc(O)cc2n1
Show InChI InChI=1S/C21H23N3O2/c1-15-13-21(22-20-14-17(25)5-8-19(15)20)24-11-9-23(10-12-24)16-3-6-18(26-2)7-4-16/h3-8,13-14,25H,9-12H2,1-2H3
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n/an/an/an/a 3.47E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75458
PNG
((4-bromophenyl)-(2,5-dimethyl-[1,2,4]triazolo[1,5-...)
Show SMILES Cc1nc2nc(C)cc(Nc3ccc(Br)cc3)n2n1
Show InChI InChI=1S/C13H12BrN5/c1-8-7-12(17-11-5-3-10(14)4-6-11)19-13(15-8)16-9(2)18-19/h3-7,17H,1-2H3
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n/an/an/an/a 117n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM43585
PNG
(3-(4-chlorophenyl)-1-methyl-N-[3-(4-methyl-1-piper...)
Show SMILES CN1CCN(CCCNC(=O)c2cc3c(nn(C)c3s2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C21H26ClN5OS/c1-25-10-12-27(13-11-25)9-3-8-23-20(28)18-14-17-19(24-26(2)21(17)29-18)15-4-6-16(22)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)
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n/an/an/an/a 483n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75459
PNG
(MLS000114650 | N-(2-butyl-5-keto-chromeno[3,4-c]py...)
Show SMILES CCCCc1cc2c3ccccc3oc(=O)c2c(NC(C)=O)n1
Show InChI InChI=1S/C18H18N2O3/c1-3-4-7-12-10-14-13-8-5-6-9-15(13)23-18(22)16(14)17(20-12)19-11(2)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,19,20,21)
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n/an/an/an/a 3.25E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75460
PNG
(MLS000102809 | N-(1,3-benzodioxol-5-yl)-3-(3,4-dim...)
Show SMILES Cc1ccc(cc1C)-n1c(=O)[nH]cc(C(=O)Nc2ccc3OCOc3c2)c1=O
Show InChI InChI=1S/C20H17N3O5/c1-11-3-5-14(7-12(11)2)23-19(25)15(9-21-20(23)26)18(24)22-13-4-6-16-17(8-13)28-10-27-16/h3-9H,10H2,1-2H3,(H,21,26)(H,22,24)
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n/an/an/an/a 7.75E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM42855
PNG
(3-[(4-fluorobenzoyl)amino]-1-benzofuran-2-carboxam...)
Show SMILES NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H11FN2O3/c17-10-7-5-9(6-8-10)16(21)19-13-11-3-1-2-4-12(11)22-14(13)15(18)20/h1-8H,(H2,18,20)(H,19,21)
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n/an/an/an/a 4.12E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75461
PNG
(MLS000104921 | N-(1,3-benzodioxol-5-yl)-4-pyridine...)
Show SMILES O=C(Nc1ccc2OCOc2c1)c1ccncc1
Show InChI InChI=1S/C13H10N2O3/c16-13(9-3-5-14-6-4-9)15-10-1-2-11-12(7-10)18-8-17-11/h1-7H,8H2,(H,15,16)
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n/an/an/an/a 2.53E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM37255
PNG
((6-bromoquinazolin-4-yl)-(4-morpholinophenyl)amine...)
Show SMILES Brc1ccc2ncnc(Nc3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C18H17BrN4O/c19-13-1-6-17-16(11-13)18(21-12-20-17)22-14-2-4-15(5-3-14)23-7-9-24-10-8-23/h1-6,11-12H,7-10H2,(H,20,21,22)
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n/an/an/an/a 1.14E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75462
PNG
(2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-phenyl-3H-i...)
Show SMILES Cc1cc(C)nc(Nc2ncc(O)n2-c2ccccc2)n1
Show InChI InChI=1S/C15H15N5O/c1-10-8-11(2)18-14(17-10)19-15-16-9-13(21)20(15)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,16,17,18,19)
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n/an/an/an/a 9.36E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75463
PNG
(11-indeno[1,2-b]quinoxalinone | MLS000067615 | SMR...)
Show SMILES O=C1c2ccccc2-c2nc3ccccc3nc12
Show InChI InChI=1S/C15H8N2O/c18-15-10-6-2-1-5-9(10)13-14(15)17-12-8-4-3-7-11(12)16-13/h1-8H
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n/an/an/an/a 1.22E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50264073
PNG
(CHEMBL490592 | N-Phenyl-4-(2-pyridinyl)-1,3-thiazo...)
Show SMILES N(c1nc(cs1)-c1ccccn1)c1ccccc1
Show InChI InChI=1S/C14H11N3S/c1-2-6-11(7-3-1)16-14-17-13(10-18-14)12-8-4-5-9-15-12/h1-10H,(H,16,17)
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n/an/an/an/a>1.02E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM55378
PNG
(Furan-2-carboxylic acid [2,5-dimethoxy-4-(4-methox...)
Show SMILES COc1ccc(cc1)C(=O)Nc1cc(OC)c(NC(=O)c2ccco2)cc1OC
Show InChI InChI=1S/C21H20N2O6/c1-26-14-8-6-13(7-9-14)20(24)22-15-11-19(28-3)16(12-18(15)27-2)23-21(25)17-5-4-10-29-17/h4-12H,1-3H3,(H,22,24)(H,23,25)
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n/an/an/an/a 1.76E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75464
PNG
(MLS000549443 | N-[1,3-diketo-2-(p-tolyl)isoindolin...)
Show SMILES CC(=O)Nc1cccc2C(=O)N(C(=O)c12)c1ccc(C)cc1
Show InChI InChI=1S/C17H14N2O3/c1-10-6-8-12(9-7-10)19-16(21)13-4-3-5-14(18-11(2)20)15(13)17(19)22/h3-9H,1-2H3,(H,18,20)
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n/an/an/an/a 1.09E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75465
PNG
(2-(3-fluorophenyl)-6,7-dimethoxy-1H-quinolin-4-one...)
Show SMILES COc1cc2nc(cc(O)c2cc1OC)-c1cccc(F)c1
Show InChI InChI=1S/C17H14FNO3/c1-21-16-7-12-14(9-17(16)22-2)19-13(8-15(12)20)10-4-3-5-11(18)6-10/h3-9H,1-2H3,(H,19,20)
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n/an/an/an/a 5.44E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75466
PNG
(3-acetyl-5-methyl-N-(1,3-thiazol-2-yl)-1,2-oxazole...)
Show SMILES CC(=O)c1noc(C)c1C(=O)Nc1nccs1
Show InChI InChI=1S/C10H9N3O3S/c1-5(14)8-7(6(2)16-13-8)9(15)12-10-11-3-4-17-10/h3-4H,1-2H3,(H,11,12,15)
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n/an/an/an/a 6.47E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75467
PNG
(1-[4-(2-methyl-4-pyrimidinyl)phenyl]-1H-1,3-benzim...)
Show SMILES Cc1nccc(n1)-c1ccc(cc1)-n1cnc2ccccc12
Show InChI InChI=1S/C18H14N4/c1-13-19-11-10-16(21-13)14-6-8-15(9-7-14)22-12-20-17-4-2-3-5-18(17)22/h2-12H,1H3
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n/an/an/an/a>1.13E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75468
PNG
(5-chloranyl-N-[4-[ethanoyl(methyl)amino]phenyl]-2-...)
Show SMILES COc1ccc(Cl)cc1C(=O)Nc1ccc(cc1)N(C)C(C)=O
Show InChI InChI=1S/C17H17ClN2O3/c1-11(21)20(2)14-7-5-13(6-8-14)19-17(22)15-10-12(18)4-9-16(15)23-3/h4-10H,1-3H3,(H,19,22)
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n/an/an/an/a 2.81E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75469
PNG
(MLS000534075 | N-cyclopentyl-2-benzo[e]benzofuranc...)
Show SMILES O=C(NC1CCCC1)c1cc2c(ccc3ccccc23)o1
Show InChI InChI=1S/C18H17NO2/c20-18(19-13-6-2-3-7-13)17-11-15-14-8-4-1-5-12(14)9-10-16(15)21-17/h1,4-5,8-11,13H,2-3,6-7H2,(H,19,20)
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n/an/an/an/a 2.80E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM59156
PNG
(6072484 | cid_726942)
Show SMILES CCOc1ccc(cc1)-c1cc(C)n2nc(cc2n1)C(N)=O
Show InChI InChI=1S/C16H16N4O2/c1-3-22-12-6-4-11(5-7-12)13-8-10(2)20-15(18-13)9-14(19-20)16(17)21/h4-9H,3H2,1-2H3,(H2,17,21)
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n/an/an/an/a 2.63E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM75470
PNG
(2-methoxy-N-(4-piperidin-1-ylphenyl)benzamide | 2-...)
Show SMILES COc1ccccc1C(=O)Nc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C19H22N2O2/c1-23-18-8-4-3-7-17(18)19(22)20-15-9-11-16(12-10-15)21-13-5-2-6-14-21/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,20,22)
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n/an/an/an/a 2.91E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2K93612
More data for this
Ligand-Target Pair
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