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Patent code US9708275

Compile Data Set for Download or QSAR
Found 12 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
Angiotensin II receptor


(HUMAN)
BDBM261619
PNG
((S)-4-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-1-(2,2-d...)
Show SMILES Cc1cc(N2CCN([C@@H](C2)C(O)=O)C(=O)C(c2ccccc2)c2ccccc2)n(Cc2ccccc2)n1
Show InChI InChI=1S/C30H30N4O3/c1-22-19-27(34(31-22)20-23-11-5-2-6-12-23)32-17-18-33(26(21-32)30(36)37)29(35)28(24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,19,26,28H,17-18,20-21H2,1H3,(H,36,37)/t26-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/a 40.3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261620
PNG
((S)-4-(1-benzyl-3-(-trifluoromethyl)-1H-pyrazol-5-...)
Show SMILES OC(=O)[C@@H]1CN(CCN1C(=O)C(c1ccccc1)c1ccccc1)c1cc(nn1Cc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C30H27F3N4O3/c31-30(32,33)25-18-26(37(34-25)19-21-10-4-1-5-11-21)35-16-17-36(24(20-35)29(39)40)28(38)27(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,18,24,27H,16-17,19-20H2,(H,39,40)/t24-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 93.8n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261615
PNG
((S)-1-(2,2-diphenylacetyl)-4-(3-methyl-1-phenyl-1H...)
Show SMILES OC(=O)[C@@H]1CN(CCCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O3/c31-27(26(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-20-19-29(21-25(30)28(32)33)18-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,25-26H,10,13,18-21H2,(H,32,33)/t25-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 155n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261613
PNG
((S)-4-benzyl-1-(2,2-diphenylacetyl)piperazine-2-ca...)
Show SMILES OC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C26H26N2O3/c29-25(24(21-12-6-2-7-13-21)22-14-8-3-9-15-22)28-17-16-27(19-23(28)26(30)31)18-20-10-4-1-5-11-20/h1-15,23-24H,16-19H2,(H,30,31)/t23-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 383n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261612
PNG
((S)-1-(2,2-diphenylacetyl)-4-phenylpiperazine-2-ca...)
Show SMILES OC(=O)[C@@H]1CN(CCN1C(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N2O3/c28-24(23(19-10-4-1-5-11-19)20-12-6-2-7-13-20)27-17-16-26(18-22(27)25(29)30)21-14-8-3-9-15-21/h1-15,22-23H,16-18H2,(H,29,30)/t22-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 408n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261615
PNG
((S)-1-(2,2-diphenylacetyl)-4-(3-methyl-1-phenyl-1H...)
Show SMILES OC(=O)[C@@H]1CN(CCCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H30N2O3/c31-27(26(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-20-19-29(21-25(30)28(32)33)18-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,25-26H,10,13,18-21H2,(H,32,33)/t25-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 517n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261616
PNG
((S)-1-(2,2-diphenylacetyl)-4-phenethylpiperazine-2...)
Show SMILES OC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H28N2O3/c30-26(25(22-12-6-2-7-13-22)23-14-8-3-9-15-23)29-19-18-28(20-24(29)27(31)32)17-16-21-10-4-1-5-11-21/h1-15,24-25H,16-20H2,(H,31,32)/t24-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.27E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261623
PNG
((S)-1-(2,2-diphenylacetyl)-4-(4-phenylbut-3-yn-1-y...)
Show SMILES OC(=O)[C@@H]1CN(CCC#Cc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C29H28N2O3/c32-28(27(24-15-6-2-7-16-24)25-17-8-3-9-18-25)31-21-20-30(22-26(31)29(33)34)19-11-10-14-23-12-4-1-5-13-23/h1-9,12-13,15-18,26-27H,11,19-22H2,(H,33,34)/t26-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.32E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261614
PNG
(S)-4-(1,5-diphenyl-1H-pyrazol-3-yl)-1-(2,2-dipheny...)
Show SMILES OC(=O)[C@@H]1CN(CCN1C(=O)C(c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)n(n1)-c1ccccc1
Show InChI InChI=1S/C34H30N4O3/c39-33(32(26-15-7-2-8-16-26)27-17-9-3-10-18-27)37-22-21-36(24-30(37)34(40)41)31-23-29(25-13-5-1-6-14-25)38(35-31)28-19-11-4-12-20-28/h1-20,23,30,32H,21-22,24H2,(H,40,41)/t30-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/a 3.05E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261622
PNG
((S)-1-(2,2-diphenylacetyl)-4-(3-fluorophenylprop-2...)
Show SMILES OC(=O)[C@@H]1CN(CC#Cc2ccc(F)cc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H25FN2O3/c29-24-15-13-21(14-16-24)8-7-17-30-18-19-31(25(20-30)28(33)34)27(32)26(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-16,25-26H,17-20H2,(H,33,34)/t25-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 3.92E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261617
PNG
((S)-4-cinnamyl-1-(2,2-diphenylacetyl)piperazine-2-...)
Show SMILES OC(=O)[C@@H]1CN(C\C=C\c2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H28N2O3/c31-27(26(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-20-19-29(21-25(30)28(32)33)18-10-13-22-11-4-1-5-12-22/h1-17,25-26H,18-21H2,(H,32,33)/b13-10+/t25-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/a 4.11E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


Citation and Details
More data for this
Ligand-Target Pair
Angiotensin II receptor


(HUMAN)
BDBM261621
PNG
((S)-1-(2,2-diphenylacetyl)-4-(3-phenylprop-2-yn-1-...)
Show SMILES OC(=O)[C@@H]1CN(CC#Cc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H26N2O3/c31-27(26(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-20-19-29(21-25(30)28(32)33)18-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,25-26H,18-21H2,(H,32,33)/t25-/m0/s1
PDB

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UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4.16E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
120 μL membrane (5 mg protein/well) was incubated with 15 μL of [125I]-CGP42112A and 15 μL of compound at RT for 1.5 hrs.The binding r...


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