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BDBM50397216 CHEMBL2172294

SMILES: CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC

InChI Key: InChIKey=QTEFJXCUKLUHBA-UHFFFAOYSA-N

Data: 4 KI

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 4 hits for monomerid = 50397216   
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
Vasopressin V2 receptor (V2)


(Homo sapiens (Human))
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars

Article
PubMed
14.1n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V2 receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1a receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human vasopressin V1b receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair
Oxytocin receptor


(HEK293)
BDBM50397216
PNG
(CHEMBL2172294)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S(=O)(=O)NCCOCCOCCOCCn3cc(CNC(=O)CCC(=O)NC4CCCN(C(=O)c5ccc(NC(=O)c6ccccc6-c6ccccc6)cc5)c5ccccc45)nn3)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C72H80N10O13S2/c1-5-79(6-2)54-28-31-60-65(45-54)95-66-46-55(80(7-3)8-4)29-32-61(66)70(60)62-33-30-56(97(89,90)91)47-67(62)96(87,88)74-36-39-92-41-43-94-44-42-93-40-38-81-49-53(77-78-81)48-73-68(83)34-35-69(84)76-63-22-16-37-82(64-23-15-14-21-59(63)64)72(86)51-24-26-52(27-25-51)75-71(85)58-20-13-12-19-57(58)50-17-10-9-11-18-50/h9-15,17-21,23-33,45-47,49,63,74H,5-8,16,22,34-44,48H2,1-4H3,(H3-,73,75,76,83,84,85,86,89,90,91)
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KEGG

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DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



UMR7200 CNRS/Universit£ de Strasbourg

Curated by ChEMBL


Assay Description
Displacement of [3H]-AVP from human oxytocin receptor expressed in CHO cells after 30 mins


J Med Chem 55: 8588-602 (2012)


Article DOI: 10.1021/jm3006146
BindingDB Entry DOI: 10.7270/Q28G8MT5
More data for this
Ligand-Target Pair