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BDBM50418366 CHEMBL1774023

SMILES: Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1

InChI Key: InChIKey=VYUFUXRLJDFDIC-CLAROIROSA-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 = 50418366   
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 V1a receptor


(Homo sapiens (Human))
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/m1/s1
PDB

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antibodypedia
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CHEMBL
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PC sid
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Article
PubMed
0.234n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 3163-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.096
BindingDB Entry DOI: 10.7270/Q2K64KB0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/m1/s1
PDB

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UniProtKB/TrEMBL

antibodypedia
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PC sid
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Article
PubMed
0.234n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(RAT)
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/m1/s1
UniProtKB/SwissProt

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PC sid
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Article
PubMed
21.9n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 3163-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.096
BindingDB Entry DOI: 10.7270/Q2K64KB0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(RAT)
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/m1/s1
UniProtKB/SwissProt

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
21.9n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat V1A receptor expressed in CHO cells


Bioorg Med Chem Lett 21: 4622-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.092
BindingDB Entry DOI: 10.7270/Q20866KR
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
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UniChem

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Article
PubMed
4.17E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells


Bioorg Med Chem Lett 21: 3163-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.096
BindingDB Entry DOI: 10.7270/Q2K64KB0
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Homo sapiens (Human))
BDBM50418366
PNG
(CHEMBL1774023)
Show SMILES Clc1ccc(C[C@@H](NC(=O)Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@@H]3CC[C@H](C2)N3)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N3O2/c25-17-5-1-15(2-6-17)11-22(29-23(30)12-16-3-7-18(26)8-4-16)24(31)28-21-13-19-9-10-20(14-21)27-19/h1-8,19-22,27H,9-14H2,(H,28,31)(H,29,30)/t19-,20+,21+,22-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 55.0n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Antagonist activity at human V1A receptor expressed in CHO cells assessed as inhibition of AVP-induced intracellular calcium release


Bioorg Med Chem Lett 21: 3163-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.096
BindingDB Entry DOI: 10.7270/Q2K64KB0
More data for this
Ligand-Target Pair