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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50038167   
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
Oxytocin receptor


(HEK293)
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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0.650n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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4.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to recombinant oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50177595
PNG
((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50177595
PNG
((2S)-5-amino-2-{[(2S)-1-{[(4R,7S,10S,13S,16R)-13-[...)
Show SMILES CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)cc1
Show InChI InChI=1S/C43H67N11O12S2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
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32n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to recombinant oxytocin receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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950n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human vasopressin V2 receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human vasopressin V1b receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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>1.20E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Binding affinity to human vasopressin V1a receptor


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372613
PNG
(CHEMBL410420)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc(Br)s2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C26H32BrN3O3S/c1-14(2)11-19-24(31)29-22(18-12-16-7-5-6-8-17(16)13-18)26(33)30(19)23(25(32)28-15(3)4)20-9-10-21(27)34-20/h5-10,14-15,18-19,22-23H,11-13H2,1-4H3,(H,28,32)(H,29,31)/t19-,22-,23-/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372609
PNG
(CHEMBL401960)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc(o2)C(F)(F)F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H32F3N3O4/c1-14(2)11-19-24(34)32-22(18-12-16-7-5-6-8-17(16)13-18)26(36)33(19)23(25(35)31-15(3)4)20-9-10-21(37-20)27(28,29)30/h5-10,14-15,18-19,22-23H,11-13H2,1-4H3,(H,31,35)(H,32,34)/t19-,22-,23-/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372611
PNG
(CHEMBL196478)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc(F)cc2F)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H33F2N3O3/c1-15(2)11-23-26(34)32-24(19-12-17-7-5-6-8-18(17)13-19)28(36)33(23)25(27(35)31-16(3)4)21-10-9-20(29)14-22(21)30/h5-10,14-16,19,23-25H,11-13H2,1-4H3,(H,31,35)(H,32,34)/t23-,24-,25-/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372614
PNG
(CHEMBL209864)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2ccc(C)o2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H35N3O4/c1-15(2)12-21-25(31)29-23(20-13-18-8-6-7-9-19(18)14-20)27(33)30(21)24(26(32)28-16(3)4)22-11-10-17(5)34-22/h6-11,15-16,20-21,23-24H,12-14H2,1-5H3,(H,28,32)(H,29,31)/t21-,23-,24-/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372616
PNG
(CHEMBL271039)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-16(2)12-22-25(32)29-23(20-13-18-6-4-5-7-19(18)14-20)26(33)31(22)24(21-15-36-17(3)28-21)27(34)30-8-10-35-11-9-30/h4-7,15-16,20,22-24H,8-14H2,1-3H3,(H,29,32)/t22-,23-,24-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372608
PNG
(CHEMBL429736 | GSK-221149A)
Show SMILES CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372615
PNG
(CHEMBL256391)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N(C)CCO)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C26H34N4O5/c1-15(2)11-21-24(32)28-22(19-12-17-7-5-6-8-18(17)13-19)25(33)30(21)23(20-14-35-16(3)27-20)26(34)29(4)9-10-31/h5-8,14-15,19,21-23,31H,9-13H2,1-4H3,(H,28,32)/t21-,22-,23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372612
PNG
(CHEMBL401910)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)NC(C)C)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C26H34N4O4/c1-14(2)10-21-24(31)29-22(19-11-17-8-6-7-9-18(17)12-19)26(33)30(21)23(25(32)27-15(3)4)20-13-34-16(5)28-20/h6-9,13-15,19,21-23H,10-12H2,1-5H3,(H,27,32)(H,29,31)/t21-,22-,23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372617
PNG
(CHEMBL403149)
Show SMILES CC(C)C[C@H]1N([C@@H](C(=O)N2CCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C26H32N4O4/c1-15(2)11-21-24(31)28-22(19-12-17-7-4-5-8-18(17)13-19)25(32)30(21)23(20-14-34-16(3)27-20)26(33)29-9-6-10-29/h4-5,7-8,14-15,19,21-23H,6,9-13H2,1-3H3,(H,28,31)/t21-,22-,23-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50372610
PNG
(CHEMBL401858)
Show SMILES CC[C@@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22-,23-,24-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 18: 90-4 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.008
BindingDB Entry DOI: 10.7270/Q2XD12H2
More data for this
Ligand-Target Pair