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BDBM50372608 CHEMBL429736::GSK-221149A

SMILES: CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c2coc(C)n2)C(=O)[C@H](NC1=O)C1Cc2ccccc2C1

InChI Key: InChIKey=PLVGDGRBPMVYPB-FDUHJNRSSA-N

Data: 5 KI  1 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 50372608   
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)
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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PubMed
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
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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PubMed
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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Article
PubMed
>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
PDB

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GoogleScholar
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PC cid
PC sid
UniChem

Similars

Article
PubMed
>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))
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
PDB
MMDB

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PubMed
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