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7 similar compounds to monomer 50372608

Compile data set for download or QSAR
Wt: 494.5
BDBM50262151
Wt: 508.6
BDBM50326714
Wt: 494.5
BDBM50372610
Wt: 466.5
BDBM50372612
Wt: 482.5
BDBM50372615
Wt: 494.5
BDBM50372616
Wt: 464.5
BDBM50372617

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50262151,50326714,50372610,50372612,50372615,50372616,50372617   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Oxytocin receptor


(HEK293)
BDBM50326714
PNG
((3R,6R)-6-sec-butyl-3-(2,3-dihydro-1H-inden-2-yl)-...)
Show SMILES CC[C@H](C)[C@@]1(C)N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1
Show InChI InChI=1S/C28H36N4O5/c1-5-17(2)28(4)27(35)30-23(21-14-19-8-6-7-9-20(19)15-21)25(33)32(28)24(22-16-37-18(3)29-22)26(34)31-10-12-36-13-11-31/h6-9,16-17,21,23-24H,5,10-15H2,1-4H3,(H,30,35)/t17-,23+,24+,28+/m0/s1
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0.630n/an/an/an/an/an/an/an/a



DrugMolDesign

Curated by ChEMBL


Assay Description
Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue


J Med Chem 53: 6525-38 (2010)


Article DOI: 10.1021/jm901812z
BindingDB Entry DOI: 10.7270/Q20R9PMZ
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50262151
PNG
((3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-1...)
Show SMILES CC(C)C[C@H]1N(C(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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3n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human cloned oxytocin receptor by cell based beta lactamase reporter assay


Bioorg Med Chem Lett 18: 4278-81 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.098
BindingDB Entry DOI: 10.7270/Q28W3D4Z
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))
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))
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
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