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Patent code US8912219

Compile Data Set for Download or QSAR
Found 10 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))		BDBM140527
PNG
(US8912219, 10)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN(C2CCC2)S(=O)(=O)Oc2ccccc2)c(F)c1
Show InChI InChI=1S/C23H28FN3O4S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)32(29,30)31-22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
PDB

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US Patent
n/an/a 7n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140519
PNG
(US8912219, 2)
Show SMILES CN(c1ccccc1)S(=O)(=O)N(Cc1ccc(cc1F)N1CCN(CC1)C(C)=O)C1CCC1
Show InChI InChI=1S/C24H31FN4O3S/c1-19(30)27-13-15-28(16-14-27)23-12-11-20(24(25)17-23)18-29(22-9-6-10-22)33(31,32)26(2)21-7-4-3-5-8-21/h3-5,7-8,11-12,17,22H,6,9-10,13-16,18H2,1-2H3
PDB

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n/an/a 28n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140525
PNG
(US8912219, 8)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN2CCCCN(c3ccccc3)S2(=O)=O)c(F)c1
Show InChI InChI=1S/C23H29FN4O3S/c1-19(29)25-13-15-26(16-14-25)22-10-9-20(23(24)17-22)18-27-11-5-6-12-28(32(27,30)31)21-7-3-2-4-8-21/h2-4,7-10,17H,5-6,11-16,18H2,1H3
PDB

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n/an/a 45n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140524
PNG
(US8912219, 7)
Show SMILES CC1CCN(c2ccccc2)S(=O)(=O)N1Cc1ccc(cc1F)N1CCN(CC1)C(C)=O
Show InChI InChI=1S/C23H29FN4O3S/c1-18-10-11-27(21-6-4-3-5-7-21)32(30,31)28(18)17-20-8-9-22(16-23(20)24)26-14-12-25(13-15-26)19(2)29/h3-9,16,18H,10-15,17H2,1-2H3
PDB

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n/an/a 96n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140522
PNG
(US8912219, 5)
Show SMILES CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)N(C)c1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C24H34FN3O5S2/c1-19(2)17-28(18-20-5-7-21(25)8-6-20)35(31,32)26(3)22-9-11-23(12-10-22)33-24-13-15-27(16-14-24)34(4,29)30/h5-12,19,24H,13-18H2,1-4H3
PDB

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n/an/a 134n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140521
PNG
(US8912219, 4)
Show SMILES CC(C)CN(Cc1ccc(F)cc1)S(=O)(=O)Nc1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C23H32FN3O5S2/c1-18(2)16-27(17-19-4-6-20(24)7-5-19)34(30,31)25-21-8-10-22(11-9-21)32-23-12-14-26(15-13-23)33(3,28)29/h4-11,18,23,25H,12-17H2,1-3H3
PDB

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n/an/a 230n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140526
PNG
(US8912219, 9)
Show SMILES CC1CCN(Cc2ccc(cc2F)N2CCN(CC2)C(C)=O)S(=O)(=O)N1c1ccccc1
Show InChI InChI=1S/C23H29FN4O3S/c1-18-10-11-27(32(30,31)28(18)21-6-4-3-5-7-21)17-20-8-9-22(16-23(20)24)26-14-12-25(13-15-26)19(2)29/h3-9,16,18H,10-15,17H2,1-2H3
PDB

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n/an/a 480n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140518
PNG
(US8912219, 1)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(CN2CCCN(c3ccccc3)S2(=O)=O)c(F)c1
Show InChI InChI=1S/C22H27FN4O3S/c1-18(28)24-12-14-25(15-13-24)21-9-8-19(22(23)16-21)17-26-10-5-11-27(31(26,29)30)20-6-3-2-4-7-20/h2-4,6-9,16H,5,10-15,17H2,1H3
PDB

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n/an/a 641n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140523
PNG
(US8912219, 6)
Show SMILES CC(C)CN(c1ccc(OC2CCN(CC2)S(C)(=O)=O)cc1)S(=O)(=O)N(C)Cc1ccc(F)cc1
Show InChI InChI=1S/C24H34FN3O5S2/c1-19(2)17-28(35(31,32)26(3)18-20-5-7-21(25)8-6-20)22-9-11-23(12-10-22)33-24-13-15-27(16-14-24)34(4,29)30/h5-12,19,24H,13-18H2,1-4H3
PDB

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n/an/a 974n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
Nuclear receptor ROR-gamma


(Homo sapiens (Human))		BDBM140520
PNG
(US8912219, 3)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)N1CCN(Cc2ccc(F)cc2)S1(=O)=O
Show InChI InChI=1S/C21H26FN3O5S2/c1-31(26,27)23-12-10-21(11-13-23)30-20-8-6-19(7-9-20)25-15-14-24(32(25,28)29)16-17-2-4-18(22)5-3-17/h2-9,21H,10-16H2,1H3
PDB

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n/an/a 6.42E+3n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL D...

US Patent US8912219 (2014)


BindingDB Entry DOI: 10.7270/Q29Z93KB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%