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PubChem AID 463108

Compile data set for download or QSAR
Found 22 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
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75542
PNG
(MLS000578435 | N-(4-{[(4-fluorophenyl)amino]sulfon...)
Show SMILES COC(C(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ccc(F)cc1)c1ccccc1
Show InChI InChI=1S/C21H19FN2O4S/c1-28-20(15-5-3-2-4-6-15)21(25)23-17-11-13-19(14-12-17)29(26,27)24-18-9-7-16(22)8-10-18/h2-14,20,24H,1H3,(H,23,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75547
PNG
(1-(9-carbazolyl)-3-[2-(3,4-dimethoxyphenyl)ethylam...)
Show SMILES COc1ccc(CCNCC(O)Cn2c3ccccc3c3ccccc23)cc1OC
Show InChI InChI=1S/C25H28N2O3/c1-29-24-12-11-18(15-25(24)30-2)13-14-26-16-19(28)17-27-22-9-5-3-7-20(22)21-8-4-6-10-23(21)27/h3-12,15,19,26,28H,13-14,16-17H2,1-2H3
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n/an/an/an/a 1.27E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75540
PNG
(5-[2-[(E)-(5-methoxy-6-oxidanylidene-cyclohexa-2,4...)
Show SMILES COc1cccc(CN=Nc2snc(SC)c2C#N)c1O |w:8.7|
Show InChI InChI=1S/C13H12N4O2S2/c1-19-10-5-3-4-8(11(10)18)7-15-16-12-9(6-14)13(20-2)17-21-12/h3-5,18H,7H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM42052
PNG
(2-N,3-N-dimethyl-6,7-dinitroquinoxaline-2,3-diamin...)
Show SMILES CNc1nc2cc(c(cc2nc1NC)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O4/c1-11-9-10(12-2)14-6-4-8(16(19)20)7(15(17)18)3-5(6)13-9/h3-4H,1-2H3,(H,11,13)(H,12,14)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75552
PNG
(2-(4-fluoranylphenoxy)-N-[4-(3,4,5,6-tetrahydro-2H...)
Show SMILES CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)NC1=NCCCCC1 |t:25|
Show InChI InChI=1S/C21H24FN3O4S/c1-15(29-18-10-6-16(22)7-11-18)21(26)24-17-8-12-19(13-9-17)30(27,28)25-20-5-3-2-4-14-23-20/h6-13,15H,2-5,14H2,1H3,(H,23,25)(H,24,26)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75554
PNG
((4aR,5R,6aS,6bR,10S,12aR)-2,2,6a,6b,9,9,12a-heptam...)
Show SMILES CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C(O)=O |c:11|
Show InChI InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,23+,27-,28+,29+,30+/m0/s1
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n/an/an/an/a 2.33E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM47719
PNG
((4-chlorodithiazol-5-ylidene)-(4-chloro-2-methyl-p...)
Show SMILES Cc1cc(Cl)ccc1\N=c1\ssnc1Cl
Show InChI InChI=1S/C9H6Cl2N2S2/c1-5-4-6(10)2-3-7(5)12-9-8(11)13-15-14-9/h2-4H,1H3/b12-9+
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75544
PNG
(5-(2,4-dichlorophenyl)-3-[2-keto-2-(2-methyl-1H-in...)
Show SMILES Cc1[nH]c2ccccc2c1C(=O)CN1C(=O)NC(C)(C1=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C21H17Cl2N3O3/c1-11-18(13-5-3-4-6-16(13)24-11)17(27)10-26-19(28)21(2,25-20(26)29)14-8-7-12(22)9-15(14)23/h3-9,24H,10H2,1-2H3,(H,25,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75548
PNG
(3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto...)
Show SMILES CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(C2=O)c2ccc(C)cc2)c1C
Show InChI InChI=1S/C21H23N3O4/c1-11-6-8-15(9-7-11)21(5)19(27)24(20(28)23-21)10-16(26)18-12(2)17(14(4)25)13(3)22-18/h6-9,22H,10H2,1-5H3,(H,23,28)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75543
PNG
(2-(4-Methoxy-phenyl)-thiazolidine-3-carbothioic ac...)
Show SMILES COc1ccc(cc1)C1SCCN1C(=S)Nc1cccc(Cl)c1
Show InChI InChI=1S/C17H17ClN2OS2/c1-21-15-7-5-12(6-8-15)16-20(9-10-23-16)17(22)19-14-4-2-3-13(18)11-14/h2-8,11,16H,9-10H2,1H3,(H,19,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM58926
PNG
(Ethylhexadecyldimethylammonium bromide | MLS001335...)
Show SMILES CCCCCCCCCCCCCCCC[N+](C)(C)CC
Show InChI InChI=1S/C20H44N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2/h5-20H2,1-4H3/q+1
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n/an/an/an/a>3.32E+3n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75553
PNG
(4-chloranyl-2-[[(6-chloranylpyridin-3-yl)methylami...)
Show SMILES Oc1ccc(Cl)cc1CNCc1ccc(Cl)nc1
Show InChI InChI=1S/C13H12Cl2N2O/c14-11-2-3-12(18)10(5-11)8-16-6-9-1-4-13(15)17-7-9/h1-5,7,16,18H,6,8H2
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n/an/an/an/a 1.75E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75545
PNG
(MLS000662389 | N-(1,3-benzodioxol-5-yl)-2-(4-nitro...)
Show SMILES CC(C(=O)Nc1ccc2OCOc2c1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O5/c1-10(11-2-5-13(6-3-11)18(20)21)16(19)17-12-4-7-14-15(8-12)23-9-22-14/h2-8,10H,9H2,1H3,(H,17,19)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75541
PNG
(2-[[5-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-1,3,4-oxa...)
Show SMILES Cc1cc(c(C)n1-c1ccccc1)-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)o1
Show InChI InChI=1S/C23H19F3N4O2S/c1-14-12-17(15(2)30(14)16-8-4-3-5-9-16)21-28-29-22(32-21)33-13-20(31)27-19-11-7-6-10-18(19)23(24,25)26/h3-12H,13H2,1-2H3,(H,27,31)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM74897
PNG
(1-[3-[(4-fluoranylphenoxy)methyl]-4-methoxy-phenyl...)
Show SMILES COc1ccc(cc1COc1ccc(F)cc1)C1NCCc2c1[nH]c1ccccc21
Show InChI InChI=1S/C25H23FN2O2/c1-29-23-11-6-16(14-17(23)15-30-19-9-7-18(26)8-10-19)24-25-21(12-13-27-24)20-4-2-3-5-22(20)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3
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n/an/an/an/a 2.08E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75546
PNG
(1-(5-bromo-2-thiophenyl)-2-[2-imino-3-(phenylmethy...)
Show SMILES Brc1ccc(s1)C(=O)Cn1c2ccccc2n(Cc2ccccc2)c1=N
Show InChI InChI=1S/C20H16BrN3OS/c21-19-11-10-18(26-19)17(25)13-24-16-9-5-4-8-15(16)23(20(24)22)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
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n/an/an/an/a 1.51E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75549
PNG
((4-Methoxy-benzyl)-(5H-pyrimido[5,4-b]indol-4-yl)-...)
Show SMILES COc1ccc(CNc2ncnc3c4ccccc4[nH]c23)cc1
Show InChI InChI=1S/C18H16N4O/c1-23-13-8-6-12(7-9-13)10-19-18-17-16(20-11-21-18)14-4-2-3-5-15(14)22-17/h2-9,11,22H,10H2,1H3,(H,19,20,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75550
PNG
(MLS001079319 | N-[2-(2-furanyl)-2-(1-piperidinyl)e...)
Show SMILES Cc1ccc(NS(=O)(=O)c2ccc(cc2)C(=O)NCC(N2CCCCC2)c2ccco2)cc1
Show InChI InChI=1S/C25H29N3O4S/c1-19-7-11-21(12-8-19)27-33(30,31)22-13-9-20(10-14-22)25(29)26-18-23(24-6-5-17-32-24)28-15-3-2-4-16-28/h5-14,17,23,27H,2-4,15-16,18H2,1H3,(H,26,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75537
PNG
(5-amino-N-(2,3-dimethylphenyl)-1-(2-methylbenzyl)-...)
Show SMILES Cc1ccccc1Cn1nnc(C(=O)Nc2cccc(C)c2C)c1N
Show InChI InChI=1S/C19H21N5O/c1-12-8-6-10-16(14(12)3)21-19(25)17-18(20)24(23-22-17)11-15-9-5-4-7-13(15)2/h4-10H,11,20H2,1-3H3,(H,21,25)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75538
PNG
((Z)-2-butenedioic acid;1-(3-chloro-5,6-dihydrobenz...)
Show SMILES Clc1ccc2Sc3ccccc3CC(N3CCNCC3)c2c1
Show InChI InChI=1S/C18H19ClN2S/c19-14-5-6-18-15(12-14)16(21-9-7-20-8-10-21)11-13-3-1-2-4-17(13)22-18/h1-6,12,16,20H,7-11H2
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n/an/an/an/a 2.13E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75539
PNG
(2-(4-chlorophenyl)sulfanyl-N-(4-morpholin-4-ylsulf...)
Show SMILES CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C19H21ClN2O4S2/c1-14(27-17-6-2-15(20)3-7-17)19(23)21-16-4-8-18(9-5-16)28(24,25)22-10-12-26-13-11-22/h2-9,14H,10-13H2,1H3,(H,21,23)
PDB

UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/an/an/a>2.99E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))		BDBM75551
PNG
(4-chloranyl-2-[[(4-fluorophenyl)methylamino]methyl...)
Show SMILES Oc1ccc(Cl)cc1CNCc1ccc(F)cc1
Show InChI InChI=1S/C14H13ClFNO/c15-12-3-6-14(18)11(7-12)9-17-8-10-1-4-13(16)5-2-10/h1-7,17-18H,8-9H2
PDB

UniProtKB/SwissProt

antibodypedia
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UniChem
PCBioAssay
n/an/an/an/a 1.10E+4n/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q228062C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%