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Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'onda' and Initial = 'y'   
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50351401
PNG
(CHEMBL1819091)
Show SMILES CC[C@@]1(N)CCCN(C1)c1cc2n(C)c(=O)n(C)c(=O)c2n1Cc1cc(F)ccc1C#N |r|
Show InChI InChI=1S/C23H27FN6O2/c1-4-23(26)8-5-9-29(14-23)19-11-18-20(21(31)28(3)22(32)27(18)2)30(19)13-16-10-17(24)7-6-15(16)12-25/h6-7,10-11H,4-5,8-9,13-14,26H2,1-3H3/t23-/m1/s1
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 0.0220n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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 0.0260n/an/an/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes pre-incubated for 15 mins by LC/MS/MS analysis

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145527
PNG
((S)-5-{4-[3-(5-Fluoro-1,4,5,6-tetrahydro-pyrimidin...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H35FN6O5/c1-16(2)15-36-24(35)29-20(22(33)34)6-7-21(32)31-10-8-30(9-11-31)19-5-3-4-18(12-19)28-23-26-13-17(25)14-27-23/h3-5,12,16-17,20H,6-11,13-15H2,1-2H3,(H,29,35)(H,33,34)(H2,26,27,28)/t20-/m0/s1
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n/an/a 0.0550n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145533
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(4,5,6,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C28H36N6O5/c35-25(12-11-24(26(36)37)32-28(38)39-20-21-7-2-1-3-8-21)34-17-15-33(16-18-34)23-10-6-9-22(19-23)31-27-29-13-4-5-14-30-27/h1-3,6-10,19,24H,4-5,11-18,20H2,(H,32,38)(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a 0.0560n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding to human alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145528
PNG
((S)-2-Benzyloxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145530
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-fluoro-1,4...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(F)CN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H33FN6O5/c28-20-16-29-26(30-17-20)31-21-7-4-8-22(15-21)33-11-13-34(14-12-33)24(35)10-9-23(25(36)37)32-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,20,23H,9-14,16-18H2,(H,32,38)(H,36,37)(H2,29,30,31)/t23-/m0/s1
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n/an/a 0.0630n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145526
PNG
((S)-2-Benzyloxycarbonylamino-5-{4-[3-(5-hydroxy-1,...)
Show SMILES OC1CNC(Nc2cccc(c2)N2CCN(CC2)C(=O)CC[C@H](NC(=O)OCc2ccccc2)C(O)=O)=NC1 |c:39|
Show InChI InChI=1S/C27H34N6O6/c34-22-16-28-26(29-17-22)30-20-7-4-8-21(15-20)32-11-13-33(14-12-32)24(35)10-9-23(25(36)37)31-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,22-23,34H,9-14,16-18H2,(H,31,38)(H,36,37)(H2,28,29,30)/t23-/m0/s1
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n/an/a 0.150n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145525
PNG
(2-Benzyloxycarbonylamino-5-{4-[3-(4,5-dihydro-1H-i...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCN2)c1)NC(=O)OCc1ccccc1 |t:21|
Show InChI InChI=1S/C26H32N6O5/c33-23(10-9-22(24(34)35)30-26(36)37-18-19-5-2-1-3-6-19)32-15-13-31(14-16-32)21-8-4-7-20(17-21)29-25-27-11-12-28-25/h1-8,17,22H,9-16,18H2,(H,30,36)(H,34,35)(H2,27,28,29)/t22-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of binding to human alphaV-beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145523
PNG
((S)-5-Oxo-5-{4-[3-(1,4,5,6-tetrahydro-pyrimidin-2-...)
Show SMILES Cc1cc(C)c(c(C)c1)S(=O)(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:32|
Show InChI InChI=1S/C28H38N6O5S/c1-19-16-20(2)26(21(3)17-19)40(38,39)32-24(27(36)37)8-9-25(35)34-14-12-33(13-15-34)23-7-4-6-22(18-23)31-28-29-10-5-11-30-28/h4,6-7,16-18,24,32H,5,8-15H2,1-3H3,(H,36,37)(H2,29,30,31)/t24-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145522
PNG
((S)-5-{4-[3-(5-Hydroxy-1,4,5,6-tetrahydro-pyrimidi...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(O)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H36N6O6/c1-16(2)15-36-24(35)28-20(22(33)34)6-7-21(32)30-10-8-29(9-11-30)18-5-3-4-17(12-18)27-23-25-13-19(31)14-26-23/h3-5,12,16,19-20,31H,6-11,13-15H2,1-2H3,(H,28,35)(H,33,34)(H2,25,26,27)/t20-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145529
PNG
((S)-2-Isobutoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C24H36N6O5/c1-17(2)16-35-24(34)28-20(22(32)33)7-8-21(31)30-13-11-29(12-14-30)19-6-3-5-18(15-19)27-23-25-9-4-10-26-23/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)/t20-/m0/s1
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n/an/a 0.320n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50351399
PNG
(CHEMBL1819089)
Show SMILES Cn1c2cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C21H23FN6O2/c1-25-17-9-18(27-7-3-4-16(24)12-27)28(19(17)20(29)26(2)21(25)30)11-14-8-15(22)6-5-13(14)10-23/h5-6,8-9,16H,3-4,7,11-12,24H2,1-2H3/t16-/m1/s1
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n/an/a 0.340n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145532
PNG
((S)-5-{4-[3-(5,5-Dimethyl-1,4,5,6-tetrahydro-pyrim...)
Show SMILES CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCC(C)(C)CN2)c1)C(O)=O |t:26|
Show InChI InChI=1S/C26H40N6O5/c1-18(2)15-37-25(36)30-21(23(34)35)8-9-22(33)32-12-10-31(11-13-32)20-7-5-6-19(14-20)29-24-27-16-26(3,4)17-28-24/h5-7,14,18,21H,8-13,15-17H2,1-4H3,(H,30,36)(H,34,35)(H2,27,28,29)/t21-/m0/s1
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n/an/a 0.380n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280297
PNG
(US10029993, Example 86)
Show SMILES Cc1ccccc1-c1cnnc(n1)N1CCN(CC(=O)Nc2cccnc2)CC1
Show InChI InChI=1S/C21H23N7O/c1-16-5-2-3-7-18(16)19-14-23-26-21(25-19)28-11-9-27(10-12-28)15-20(29)24-17-6-4-8-22-13-17/h2-8,13-14H,9-12,15H2,1H3,(H,24,29)
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n/an/a 0.5n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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n/an/a 0.580n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145524
PNG
((S)-2-Ethoxycarbonylamino-5-oxo-5-{4-[3-(1,4,5,6-t...)
Show SMILES CCOC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:24|
Show InChI InChI=1S/C22H32N6O5/c1-2-33-22(32)26-18(20(30)31)7-8-19(29)28-13-11-27(12-14-28)17-6-3-5-16(15-17)25-21-23-9-4-10-24-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,26,32)(H,30,31)(H2,23,24,25)/t18-/m0/s1
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n/an/a 0.590n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280316
PNG
(US10029993, Example 183)
Show SMILES Cc1ccccc1-c1cnnc(n1)N1CCC(CCCO)CC1
Show InChI InChI=1S/C18H24N4O/c1-14-5-2-3-7-16(14)17-13-19-21-18(20-17)22-10-8-15(9-11-22)6-4-12-23/h2-3,5,7,13,15,23H,4,6,8-12H2,1H3
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n/an/a 0.700n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280305
PNG
(US10029993, Example 154)
Show SMILES Cc1nc[nH]c1CN1CCC(CC1)NC(=O)CN1CCN(CC1)c1nncc(n1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H32ClN9O/c1-18-23(28-17-27-18)15-33-8-6-21(7-9-33)30-24(36)16-34-10-12-35(13-11-34)25-31-22(14-29-32-25)19-2-4-20(26)5-3-19/h2-5,14,17,21H,6-13,15-16H2,1H3,(H,27,28)(H,30,36)
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n/an/a 1.10n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50351402
PNG
(CHEMBL1819090)
Show SMILES Cn1c2cc(N3CCC[C@@](C)(N)C3)n(Cc3cc(F)ccc3C#N)c2c(=O)n(C)c1=O |r|
Show InChI InChI=1S/C22H25FN6O2/c1-22(25)7-4-8-28(13-22)18-10-17-19(20(30)27(3)21(31)26(17)2)29(18)12-15-9-16(23)6-5-14(15)11-24/h5-6,9-10H,4,7-8,12-13,25H2,1-3H3/t22-/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50444549
PNG
(CHEMBL3099695)
Show SMILES Fc1cc(ccc1[C@H]1CCc2cncn12)C#N |r|
Show InChI InChI=1S/C13H10FN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM292016
PNG
(US10100030, Example 11)
Show SMILES C[C@H](C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O |r|
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)/t19-/m1/s1
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n/an/a 1.32n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145521
PNG
((S)-2-(3-Benzyl-ureido)-5-oxo-5-{4-[3-(1,4,5,6-tet...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NC(=O)NCc1ccccc1 |t:21|
Show InChI InChI=1S/C27H35N7O4/c35-24(11-10-23(25(36)37)32-27(38)30-19-20-6-2-1-3-7-20)34-16-14-33(15-17-34)22-9-4-8-21(18-22)31-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,36,37)(H2,28,29,31)(H2,30,32,38)/t23-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145520
PNG
((S)-2-Benzenesulfonylamino-5-oxo-5-{4-[3-(1,4,5,6-...)
Show SMILES OC(=O)[C@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)NS(=O)(=O)c1ccccc1 |t:21|
Show InChI InChI=1S/C25H32N6O5S/c32-23(11-10-22(24(33)34)29-37(35,36)21-8-2-1-3-9-21)31-16-14-30(15-17-31)20-7-4-6-19(18-20)28-25-26-12-5-13-27-25/h1-4,6-9,18,22,29H,5,10-17H2,(H,33,34)(H2,26,27,28)/t22-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human alpha IIb beta3 integrin

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292006
PNG
(US10100030, Example 1)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C32H32F7N3O3/c1-18-11-23(33)5-6-24(18)25-16-27(42-9-7-19(8-10-42)12-28(43)44)40-17-26(25)41(4)29(45)30(2,3)20-13-21(31(34,35)36)15-22(14-20)32(37,38)39/h5-6,11,13-17,19H,7-10,12H2,1-4H3,(H,43,44)
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n/an/a 2.11n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275544
PNG
(CHEMBL4127675)
Show SMILES Cc1cc(ccc1-c1cnn2C[C@@H](Cc12)Oc1ncc(cn1)C#N)C#N |r|
Show InChI InChI=1S/C19H14N6O/c1-12-4-13(6-20)2-3-16(12)17-10-24-25-11-15(5-18(17)25)26-19-22-8-14(7-21)9-23-19/h2-4,8-10,15H,5,11H2,1H3/t15-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275535
PNG
(CHEMBL4126893)
Show SMILES Cc1cc(ccc1-c1cnn2C[C@@H](Cc12)Oc1cnccn1)C#N |r|
Show InChI InChI=1S/C18H15N5O/c1-12-6-13(8-19)2-3-15(12)16-9-22-23-11-14(7-17(16)23)24-18-10-20-4-5-21-18/h2-6,9-10,14H,7,11H2,1H3/t14-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292013
PNG
(US10100030, Example 8)
Show SMILES CC(C1CCN(CC1)c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c(n1)C#N)C(O)=O
Show InChI InChI=1S/C34H33F7N4O3/c1-18-12-24(35)6-7-25(18)26-16-28(45-10-8-20(9-11-45)19(2)30(46)47)43-27(17-42)29(26)44(5)31(48)32(3,4)21-13-22(33(36,37)38)15-23(14-21)34(39,40)41/h6-7,12-16,19-20H,8-11H2,1-5H3,(H,46,47)
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n/an/a 2.25n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275496
PNG
(CHEMBL4127904)
Show SMILES Cc1cc(ccc1-c1cnn2C[C@@H](Cc12)OCc1ccccc1)C#N |r|
Show InChI InChI=1S/C21H19N3O/c1-15-9-17(11-22)7-8-19(15)20-12-23-24-13-18(10-21(20)24)25-14-16-5-3-2-4-6-16/h2-9,12,18H,10,13-14H2,1H3/t18-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280321
PNG
(US10029993, Example 211)
Show SMILES Cn1c(cc2ccccc12)-c1cnnc(n1)N1CCOCC1
Show InChI InChI=1S/C16H17N5O/c1-20-14-5-3-2-4-12(14)10-15(20)13-11-17-19-16(18-13)21-6-8-22-9-7-21/h2-5,10-11H,6-9H2,1H3
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n/an/a 2.40n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280326
PNG
(US10029993, Example 221)
Show SMILES CC(C)NC(=O)CN1CCN(CC1)c1nncc(n1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C19H23F3N6O/c1-13(2)24-17(29)12-27-7-9-28(10-8-27)18-25-16(11-23-26-18)14-3-5-15(6-4-14)19(20,21)22/h3-6,11,13H,7-10,12H2,1-2H3,(H,24,29)
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n/an/a 2.40n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275497
PNG
(CHEMBL4125850)
Show SMILES Cc1cc(ccc1-c1cnc2CCCn12)C#N
Show InChI InChI=1S/C14H13N3/c1-10-7-11(8-15)4-5-12(10)13-9-16-14-3-2-6-17(13)14/h4-5,7,9H,2-3,6H2,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292007
PNG
(US10100030, Example 2)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccccc1C)N1CCC(CC(O)=O)CC1
Show InChI InChI=1S/C32H33F6N3O3/c1-19-7-5-6-8-24(19)25-17-27(41-11-9-20(10-12-41)13-28(42)43)39-18-26(25)40(4)29(44)30(2,3)21-14-22(31(33,34)35)16-23(15-21)32(36,37)38/h5-8,14-18,20H,9-13H2,1-4H3,(H,42,43)
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n/an/a 2.53n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292011
PNG
(US10100030, Example 6)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)CC1)C#N
Show InChI InChI=1S/C33H31F7N4O3/c1-18-11-23(34)5-6-24(18)25-16-27(44-9-7-19(8-10-44)12-28(45)46)42-26(17-41)29(25)43(4)30(47)31(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h5-6,11,13-16,19H,7-10,12H2,1-4H3,(H,45,46)
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n/an/a 2.60n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280292
PNG
(US10029993, Example 81)
Show SMILES CNC(=O)Cn1cc(NC(=O)CN2CCN(CC2)c2nncc(n2)-c2ccc(Cl)cc2)cn1
Show InChI InChI=1S/C21H24ClN9O2/c1-23-19(32)14-31-12-17(10-25-31)26-20(33)13-29-6-8-30(9-7-29)21-27-18(11-24-28-21)15-2-4-16(22)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3,(H,23,32)(H,26,33)
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n/an/a 2.70n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292014
PNG
(US10100030, Example 9)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1
Show InChI InChI=1S/C33H34F7N3O3/c1-19-12-23(34)6-7-24(19)25-16-27(43-10-8-31(4,9-11-43)17-28(44)45)41-18-26(25)42(5)29(46)30(2,3)20-13-21(32(35,36)37)15-22(14-20)33(38,39)40/h6-7,12-16,18H,8-11,17H2,1-5H3,(H,44,45)
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n/an/a 2.83n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280324
PNG
(US10029993, Example 219)
Show SMILES CC(C)NC(=O)CN1CCN(CC1)c1nncc(n1)-c1ccc2OCCc2c1
Show InChI InChI=1S/C20H26N6O2/c1-14(2)22-19(27)13-25-6-8-26(9-7-25)20-23-17(12-21-24-20)15-3-4-18-16(11-15)5-10-28-18/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,22,27)
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n/an/a 3.10n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275533
PNG
(CHEMBL4129296)
Show SMILES CO[C@@H]1Cc2c(cnn2C1)-c1ccc(cc1C)C#N |r|
Show InChI InChI=1S/C15H15N3O/c1-10-5-11(7-16)3-4-13(10)14-8-17-18-9-12(19-2)6-15(14)18/h3-5,8,12H,6,9H2,1-2H3/t12-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292010
PNG
(US10100030, Example 5)
Show SMILES COC1CN(CCC1CC(O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
Show InChI InChI=1S/C33H34F7N3O4/c1-18-10-23(34)6-7-24(18)25-15-28(43-9-8-19(11-29(44)45)27(17-43)47-5)41-16-26(25)42(4)30(46)31(2,3)20-12-21(32(35,36)37)14-22(13-20)33(38,39)40/h6-7,10,12-16,19,27H,8-9,11,17H2,1-5H3,(H,44,45)
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n/an/a 3.29n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292015
PNG
(US10100030, Example 10)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(nc(cc1-c1ccc(F)cc1C)N1CCC(C)(CC(O)=O)CC1)C#N
Show InChI InChI=1S/C34H33F7N4O3/c1-19-12-23(35)6-7-24(19)25-16-27(45-10-8-32(4,9-11-45)17-28(46)47)43-26(18-42)29(25)44(5)30(48)31(2,3)20-13-21(33(36,37)38)15-22(14-20)34(39,40)41/h6-7,12-16H,8-11,17H2,1-5H3,(H,46,47)
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n/an/a 3.32n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM11162
PNG
((1R)-3-oxo-3-[3-(trifluoroethyl)-5,6-dihydro[1,2,4...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(F)cc1F |r|
Show InChI InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
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n/an/a 3.5n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co. Ltd

Curated by ChEMBL


Assay Description
Inhibition of DPP4 in human plasma assessed as formation of 7-amino-4-methylcoumarin from glycyl-L-proline 4-methylcoumaryl-7-amide by fluorescence a...

Bioorg Med Chem 19: 5490-9 (2011)


Article DOI: 10.1016/j.bmc.2011.07.042
BindingDB Entry DOI: 10.7270/Q2T72HT6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Substance-P receptor


(Homo sapiens (Human))		BDBM292009
PNG
(US10100030, Example 4)
Show SMILES CC1CN(CCC1CC(O)=O)c1cc(c(cn1)N(C)C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)-c1ccc(F)cc1C
Show InChI InChI=1S/C33H34F7N3O3/c1-18-10-24(34)6-7-25(18)26-15-28(43-9-8-20(11-29(44)45)19(2)17-43)41-16-27(26)42(5)30(46)31(3,4)21-12-22(32(35,36)37)14-23(13-21)33(38,39)40/h6-7,10,12-16,19-20H,8-9,11,17H2,1-5H3,(H,44,45)
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n/an/a 3.54n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
Integrin alpha-V/beta-3


(Homo sapiens (Human))		BDBM50145531
PNG
((S)-2-(3-Ethyl-ureido)-5-oxo-5-{4-[3-(1,4,5,6-tetr...)
Show SMILES CCNC(=O)N[C@@H](CCC(=O)N1CCN(CC1)c1cccc(NC2=NCCCN2)c1)C(O)=O |t:24|
Show InChI InChI=1S/C22H33N7O4/c1-2-23-22(33)27-18(20(31)32)7-8-19(30)29-13-11-28(12-14-29)17-6-3-5-16(15-17)26-21-24-9-4-10-25-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,31,32)(H2,23,27,33)(H2,24,25,26)/t18-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Dainippon Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity was determined against human vitronectin receptor (alpha V beta 3)

Bioorg Med Chem Lett 14: 2567-70 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.075
BindingDB Entry DOI: 10.7270/Q2445KWT
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275511
PNG
(CHEMBL4128315)
Show SMILES Cc1cc(ccc1-c1cnn2CCCc12)C#N
Show InChI InChI=1S/C14H13N3/c1-10-7-11(8-15)4-5-12(10)13-9-16-17-6-2-3-14(13)17/h4-5,7,9H,2-3,6H2,1H3
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n/an/a 3.70n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275494
PNG
(CHEMBL4129177)
Show SMILES Cc1cc(ccc1-c1cnn2C[C@@H](Cc12)Oc1ncccn1)C#N |r|
Show InChI InChI=1S/C18H15N5O/c1-12-7-13(9-19)3-4-15(12)16-10-22-23-11-14(8-17(16)23)24-18-20-5-2-6-21-18/h2-7,10,14H,8,11H2,1H3/t14-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM50275543
PNG
(CHEMBL4125736)
Show SMILES Cc1cnc(O[C@@H]2Cc3c(cnn3C2)-c2ccc(cc2C)C#N)nc1 |r|
Show InChI InChI=1S/C19H17N5O/c1-12-8-21-19(22-9-12)25-15-6-18-17(10-23-24(18)11-15)16-4-3-14(7-20)5-13(16)2/h3-5,8-10,15H,6,11H2,1-2H3/t15-/m1/s1
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n/an/a 4.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...

J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280291
PNG
(US10029993, Example 80)
Show SMILES CNC(=O)Cn1cc(NC(=O)CN2CCN(CC2)c2nncc(n2)-c2ccc(F)cc2)cn1
Show InChI InChI=1S/C21H24FN9O2/c1-23-19(32)14-31-12-17(10-25-31)26-20(33)13-29-6-8-30(9-7-29)21-27-18(11-24-28-21)15-2-4-16(22)5-3-15/h2-5,10-12H,6-9,13-14H2,1H3,(H,23,32)(H,26,33)
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n/an/a 4.5n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280289
PNG
(US10029993, Example 76)
Show SMILES CN(C)C(=O)Cn1cc(NC(=O)CN2CCN(CC2)c2nncc(n2)-c2ccc(Cl)cc2)cn1
Show InChI InChI=1S/C22H26ClN9O2/c1-29(2)21(34)15-32-13-18(11-25-32)26-20(33)14-30-7-9-31(10-8-30)22-27-19(12-24-28-22)16-3-5-17(23)6-4-16/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,33)
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n/an/a 4.5n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))		BDBM280290
PNG
(US10029993, Example 79)
Show SMILES CNC(=O)Cn1cc(NC(=O)CN2CCN(CC2)c2nncc(n2)-c2ccc(C)cc2)cn1
Show InChI InChI=1S/C22H27N9O2/c1-16-3-5-17(6-4-16)19-12-24-28-22(27-19)30-9-7-29(8-10-30)14-21(33)26-18-11-25-31(13-18)15-20(32)23-2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,23,32)(H,26,33)
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n/an/a 4.5n/an/an/an/a7.425



MITSUBISHI TANABE PHARMA CORPORATION

US Patent


Assay Description
The pcDNA3.1-human CYP11B2 plasmid was transfected into a Chinese hamster lung fibroblast V79 cell line to produce a cell line stably expressing huma...

US Patent US10029993 (2018)


BindingDB Entry DOI: 10.7270/Q2V40X6M
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))		BDBM292008
PNG
(US10100030, Example 3)
Show SMILES CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cnc(cc1-c1ccc(F)cc1C)N1CCC(CC(O)=O)C(C)(C)C1
Show InChI InChI=1S/C34H36F7N3O3/c1-19-11-24(35)7-8-25(19)26-16-28(44-10-9-20(15-29(45)46)31(2,3)18-44)42-17-27(26)43(6)30(47)32(4,5)21-12-22(33(36,37)38)14-23(13-21)34(39,40)41/h7-8,11-14,16-17,20H,9-10,15,18H2,1-6H3,(H,45,46)
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n/an/a 4.61n/an/an/an/a7.460



KISSEI PHARMACEUTICAL CO., LTD.

US Patent


Assay Description
The buffer solution for the receptor binding test was dispensed to the wells of a 96-well assay plate (Greiner) at 22.5 uL/well. DMSO solutions of a ...

US Patent US10100030 (2018)


BindingDB Entry DOI: 10.7270/Q2W95C7C
More data for this
Ligand-Target Pair
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