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BDBM50445878 CHEMBL3105815

SMILES: CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1

InChI Key: InChIKey=LBQKMXLASKZBHO-UHFFFAOYSA-N

Data: 1 KI  6 IC50  1 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50445878   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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UniProtKB/TrEMBL

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398n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-bip...


Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inhibition of RORgammat (unknown origin) assessed as inhibition of agonist-induced response by FRET assay


ACS Med Chem Lett 6: 787-92 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00122
BindingDB Entry DOI: 10.7270/Q2XG9SWD
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inverse agonist activity at biotinylated human RORgammat expressed in Escherichia coli BL21 assessed as effect on recruitment of SRC1/2 after 1 hr by...


ACS Med Chem Lett 5: 65-8 (2014)


Article DOI: 10.1021/ml4003875
BindingDB Entry DOI: 10.7270/Q2794654
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay


Bioorg Med Chem 22: 692-702 (2014)


Article DOI: 10.1016/j.bmc.2013.12.021
BindingDB Entry DOI: 10.7270/Q2Z039M7
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
PDB

UniProtKB/TrEMBL

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr...


ACS Med Chem Lett 5: 65-8 (2014)


Article DOI: 10.1021/ml4003875
BindingDB Entry DOI: 10.7270/Q2794654
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
PDB

UniProtKB/TrEMBL

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CHEMBL
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n/an/an/an/a 1.00E+3n/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment


J Med Chem 57: 5871-92 (2014)


Article DOI: 10.1021/jm401901d
BindingDB Entry DOI: 10.7270/Q2M0473Z
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma (RORC)


(Homo sapiens (Human))
BDBM50445878
PNG
(CHEMBL3105815)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(cs2)-c2cc(Cl)ccc2Cl)cc1
Show InChI InChI=1S/C19H16Cl2N2O3S2/c1-2-28(25,26)14-6-3-12(4-7-14)9-18(24)23-19-22-17(11-27-19)15-10-13(20)5-8-16(15)21/h3-8,10-11H,2,9H2,1H3,(H,22,23,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 recruitment after 1 hr by dual...


Bioorg Med Chem 23: 5293-302 (2015)


Article DOI: 10.1016/j.bmc.2015.07.068
BindingDB Entry DOI: 10.7270/Q27W6DZJ
More data for this
Ligand-Target Pair