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Patent code US9855229

Compile Data Set for Download or QSAR
Found 11 hits of Enzyme Inhibition Constant Data   
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
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363753
PNG
(US9855229, Compound 7)
Show SMILES OC(=O)c1ccc(N2C=C(C3C=CC=C(F)C23)C(=O)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1/C22H13Cl2F2NO3/c23-14-4-2-5-15(24)19(14)21(28)13-10-27(20-12(13)3-1-6-16(20)25)18-8-7-11(22(29)30)9-17(18)26/h1-10,12,20H,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.615n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363754
PNG
(US9855229, Compound 8)
Show SMILES OC(=O)c1ccc(cc1)N1N=C(C2C=CC=NC12)C(=O)c1c(Cl)cccc1C1CC1
Show InChI InChI=1/C23H18ClN3O3/c24-18-5-1-3-16(13-6-7-13)19(18)21(28)20-17-4-2-12-25-22(17)27(26-20)15-10-8-14(9-11-15)23(29)30/h1-5,8-13,17,22H,6-7H2,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.98n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363752
PNG
(US9855229, Compound 6)
Show SMILES OC(=O)c1ccc(N2C=C(C3C=CC=CC23)C(=O)c2c(Cl)cccc2Cl)c(F)c1
Show InChI InChI=1/C22H14Cl2FNO3/c23-15-5-3-6-16(24)20(15)21(27)14-11-26(18-7-2-1-4-13(14)18)19-9-8-12(22(28)29)10-17(19)25/h1-11,13,18H,(H,28,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.18n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363747
PNG
(US9855229, Compound 1)
Show SMILES CCN1C2C=CC(NC(=O)Cc3ccc(cc3)S(=O)(=O)CC)=CC2N=C1C(C)(C)Oc1ccc(F)cc1F
Show InChI InChI=1/C28H31F2N3O4S/c1-5-33-24-13-10-20(31-26(34)15-18-7-11-21(12-8-18)38(35,36)6-2)17-23(24)32-27(33)28(3,4)37-25-14-9-19(29)16-22(25)30/h7-14,16-17,23-24H,5-6,15H2,1-4H3,(H,31,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 4.26n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363749
PNG
(US9855229, Compound 3)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC(C)(C)c3ccc(Cl)cc3Cl)cc2)cc1
Show InChI InChI=1S/C25H25Cl2NO4S/c1-4-33(30,31)21-12-5-17(6-13-21)15-24(29)28-19-8-10-20(11-9-19)32-25(2,3)22-14-7-18(26)16-23(22)27/h5-14,16H,4,15H2,1-3H3,(H,28,29)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.52n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363750
PNG
(US9855229, Compound 4)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC(C)(C)c3ccc(Cl)cc3Cl)c(F)c2)cc1
Show InChI InChI=1S/C25H24Cl2FNO4S/c1-4-34(31,32)19-9-5-16(6-10-19)13-24(30)29-18-8-12-23(22(28)15-18)33-25(2,3)20-11-7-17(26)14-21(20)27/h5-12,14-15H,4,13H2,1-3H3,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 5.99n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363756
PNG
(US9855229, Compound 10)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC3(CCOCC3)c3ccc(Cl)cc3Cl)c(F)c2)cc1
Show InChI InChI=1S/C27H26Cl2FNO5S/c1-2-37(33,34)21-7-3-18(4-8-21)15-26(32)31-20-6-10-25(24(30)17-20)36-27(11-13-35-14-12-27)22-9-5-19(28)16-23(22)29/h3-10,16-17H,2,11-15H2,1H3,(H,31,32)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 16.2n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363751
PNG
(US9855229, Compound 5)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C#CC(C)(C)Oc2ccc(Cl)c(F)c2)cc1
Show InChI InChI=1S/C27H25ClFNO4S/c1-4-35(32,33)23-12-7-20(8-13-23)17-26(31)30-21-9-5-19(6-10-21)15-16-27(2,3)34-22-11-14-24(28)25(29)18-22/h5-14,18H,4,17H2,1-3H3,(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 17.4n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363755
PNG
(US9855229, Compound 9)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC3(CCOCC3)c3ccc(Cl)cc3Cl)cc2)cc1
Show InChI InChI=1S/C27H27Cl2NO5S/c1-2-36(32,33)23-10-3-19(4-11-23)17-26(31)30-21-6-8-22(9-7-21)35-27(13-15-34-16-14-27)24-12-5-20(28)18-25(24)29/h3-12,18H,2,13-17H2,1H3,(H,30,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 18.4n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363748
PNG
(US9855229, Compound 2)
Show SMILES CCN1C2C=CC(NC(=O)Cc3ccc(cc3)S(=O)(=O)CC)=CC2N=C1C(C)(C)Oc1ccc(Cl)c(F)c1
Show InChI InChI=1/C28H31ClFN3O4S/c1-5-33-25-14-9-19(31-26(34)15-18-7-11-21(12-8-18)38(35,36)6-2)16-24(25)32-27(33)28(3,4)37-20-10-13-22(29)23(30)17-20/h7-14,16-17,24-25H,5-6,15H2,1-4H3,(H,31,34)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 22.4n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))
BDBM363757
PNG
(US9855229, Compound 11)
Show SMILES CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(OC(C)(C)c3ncc(Cl)cc3Cl)c(F)c2)cc1
Show InChI InChI=1S/C24H23Cl2FN2O4S/c1-4-34(31,32)18-8-5-15(6-9-18)11-22(30)29-17-7-10-21(20(27)13-17)33-24(2,3)23-19(26)12-16(25)14-28-23/h5-10,12-14H,4,11H2,1-3H3,(H,29,30)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 25.7n/an/an/an/an/an/a



GLENMARK PHARMACEUTICALS S.A.

US Patent


Assay Description
The assay is based on the principle that binding of the agonist to the RORγ causes a conformational change around helix 12 in the ligand binding...


US Patent US9855229 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%