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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 5345   
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 V1b receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(BOVINE)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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3.70n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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91n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Oxytocin receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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270n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1.05E+3n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1.41E+3n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair
Vasopressin V2 receptor


(Rattus norvegicus (Rat))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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2.90E+3n/an/an/an/an/an/an/an/a



Sanofi-Synthelabo Recherche

Curated by PDSP Ki Database




J Pharmacol Exp Ther 300: 1122-30 (2002)


Article DOI: 10.1124/jpet.300.3.1122
BindingDB Entry DOI: 10.7270/Q20V8BBW
More data for this
Ligand-Target Pair