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PubChem AID 463127

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
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM47577
PNG
((5Z)-3-ethyl-2-sulfanylidene-5-[(1,2,5-trimethyl-3...)
Show SMILES CCN1C(=S)S\C(=C/c2cc(C)n(C)c2C)C1=O
Show InChI InChI=1S/C13H16N2OS2/c1-5-15-12(16)11(18-13(15)17)7-10-6-8(2)14(4)9(10)3/h6-7H,5H2,1-4H3/b11-7-
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n/an/an/an/a>9.98E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75714
PNG
(1-(1-methyl-2-morpholino-2-phenyl-ethyl)-3-(4-nitr...)
Show SMILES CC(NC(=O)Nc1ccc(cc1)[N+]([O-])=O)C(N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H24N4O4/c1-15(21-20(25)22-17-7-9-18(10-8-17)24(26)27)19(16-5-3-2-4-6-16)23-11-13-28-14-12-23/h2-10,15,19H,11-14H2,1H3,(H2,21,22,25)
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n/an/an/an/a 4.68E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/an/an/a 1.21E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75716
PNG
((E)-2-cyano-3-[4-(dimethylamino)phenyl]-2-propenoi...)
Show SMILES CC(OC(=O)C(=C\c1ccc(cc1)N(C)C)\C#N)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C23H25N3O3/c1-17(22(27)26(4)16-19-8-6-5-7-9-19)29-23(28)20(15-24)14-18-10-12-21(13-11-18)25(2)3/h5-14,17H,16H2,1-4H3/b20-14+
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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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM66022
PNG
(KE-IK | MLS002153668 | SMR001231046 | cid_25163004)
Show SMILES CC[C@H](C)Cc1cn(nn1)[C@@H](CCCCN)C(=O)NCCCCCCCCCCC(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)CCCCCCCCCCNC(=O)[C@@H](CCC(O)=O)n1cc(CCCCCN)nn1
Show InChI InChI=1S/C67H116N18O9/c1-4-46-92-48-50-94-51-49-93-47-37-72-65-73-66(82-42-38-80(39-43-82)60(86)29-20-14-10-6-8-12-16-25-35-70-63(90)58(28-22-24-34-69)85-54-57(77-79-85)52-55(3)5-2)75-67(74-65)83-44-40-81(41-45-83)61(87)30-21-15-11-7-9-13-17-26-36-71-64(91)59(31-32-62(88)89)84-53-56(76-78-84)27-19-18-23-33-68/h1,53-55,58-59H,5-52,68-69H2,2-3H3,(H,70,90)(H,71,91)(H,88,89)(H,72,73,74,75)/t55-,58-,59+/m0/s1
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n/an/an/an/a 8.37E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75717
PNG
(7-[(4-ethylphenyl)hydrazo]-4-benzimidazolone | 7-[...)
Show SMILES CCc1ccc(cc1)N=Nc1ccc(O)c2nc[nH]c12
Show InChI InChI=1S/C15H14N4O/c1-2-10-3-5-11(6-4-10)18-19-12-7-8-13(20)15-14(12)16-9-17-15/h3-9,20H,2H2,1H3,(H,16,17)/b19-18+
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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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75713
PNG
((2E)-7-(diethylamino)-2-(isonicotinoylhydrazono)-2...)
Show SMILES CCN(CC)c1ccc2cc(C(N)=O)c(=NNC(=O)c3ccncc3)oc2c1
Show InChI InChI=1S/C20H21N5O3/c1-3-25(4-2)15-6-5-14-11-16(18(21)26)20(28-17(14)12-15)24-23-19(27)13-7-9-22-10-8-13/h5-12H,3-4H2,1-2H3,(H2,21,26)(H,23,27)
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n/an/an/an/a 1.86E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75715
PNG
(6-bromanyl-2-(3-chlorophenyl)-3-oxidanyl-quinazoli...)
Show SMILES On1c(nc2ccc(Br)cc2c1=O)-c1cccc(Cl)c1
Show InChI InChI=1S/C14H8BrClN2O2/c15-9-4-5-12-11(7-9)14(19)18(20)13(17-12)8-2-1-3-10(16)6-8/h1-7,20H
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n/an/an/an/a 6.68E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM50247213
PNG
(3-ethyl-4-(1-(furan-2-ylmethyl)-2,6-dimethylpyridi...)
Show SMILES CCN1C(=S)SC(=O)C1=C1C=C(C)N(Cc2ccco2)C(C)=C1
Show InChI InChI=1S/C17H18N2O2S2/c1-4-18-15(16(20)23-17(18)22)13-8-11(2)19(12(3)9-13)10-14-6-5-7-21-14/h5-9H,4,10H2,1-3H3
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n/an/an/an/a 1.05E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75712
PNG
((4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)e...)
Show SMILES CCSC1=N\C(=C/C=C2\Oc3ccccc3N2CC)C(=O)S1
Show InChI InChI=1S/C16H16N2O2S2/c1-3-18-12-7-5-6-8-13(12)20-14(18)10-9-11-15(19)22-16(17-11)21-4-2/h5-10H,3-4H2,1-2H3/b11-9-,14-10-
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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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM52365
PNG
(2-(2-Hydroxy-ethyl)-6-piperidin-1-yl-benzo[de]isoq...)
Show SMILES OCCN1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCCCC1
Show InChI InChI=1S/C19H20N2O3/c22-12-11-21-18(23)14-6-4-5-13-16(20-9-2-1-3-10-20)8-7-15(17(13)14)19(21)24/h4-8,22H,1-3,9-12H2
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n/an/an/an/a 4.75E+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/Q2513WNX
More data for this
Ligand-Target Pair
Vasopressin V1a receptor (V1a)


(Homo sapiens (Human))
BDBM75711
PNG
(1-(3,4-dichlorophenyl)-3-(1-methyl-2-morpholino-2-...)
Show SMILES CC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(N1CCOCC1)c1ccccc1
Show InChI InChI=1S/C20H23Cl2N3O2/c1-14(23-20(26)24-16-7-8-17(21)18(22)13-16)19(15-5-3-2-4-6-15)25-9-11-27-12-10-25/h2-8,13-14,19H,9-12H2,1H3,(H2,23,24,26)
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n/an/an/an/a 6.23E+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/Q2513WNX
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%