BDBM50342030 CHEMBL1765665::triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-16-(4-hydroxybenzyl)-10-isobutyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamido)-6-(2-(6-amino-3-imino-4,5-disulfonato-3H-xanthen-9-yl)-5-((2,3,5,6-tetrafluorophenoxy)carbonyl)benzamido)hexanamido)acetate)

SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc(-c3c4ccc(=[NH2+])c(S(=O)(=O)[O-])c-4oc4c(S(=O)(=O)[O-])c(N)ccc34)c(C(=O)[O-])c2)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O

InChI Key InChIKey=HOGUMWHJVRRZNM-UHFFFAOYSA-L

Data  4 KI  1 EC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50342030   

TargetVasopressin V1b receptor(Human)
University of Montpellier

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50342030BDBM50342030(triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S...)
Affinity DataKi:  1.20nMAssay Description:Displacement of [3H]AVP from human vasopressin V1b receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2011
Entry Details Article
PubMed
TargetVasopressin V1b receptor(Human)
University of Montpellier

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50342030BDBM50342030(triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S...)
Affinity DataEC50:  6.93nMAssay Description:Agonist activity at human vasopressin V1b receptor expressed CHO cells assessed as induction of phospholipase C activity after 15 mins by inositol ph...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2011
Entry Details Article
PubMed
TargetOxytocin receptor(Human)
University of Montpellier

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50342030BDBM50342030(triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S...)
Affinity DataKi:  30nMAssay Description:Displacement of [3H]AVP from human oxytocin receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2011
Entry Details Article
PubMed
TargetVasopressin V1a receptor(Human)
University of Montpellier

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50342030BDBM50342030(triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S...)
Affinity DataKi:  258nMAssay Description:Displacement of [3H]AVP from human vasopressin V1a receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2011
Entry Details Article
PubMed
TargetVasopressin V2 receptor(Human)
University of Montpellier

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50342030BDBM50342030(triethylamine hemi(2-((S)-2-((S)-1-((4R,7S,10S,13S...)
Affinity DataKi: >1.00E+5nMAssay Description:Displacement of [3H]AVP from human vasopressin V2 receptor expressed CHO cells after 60 minsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/3/2011
Entry Details Article
PubMed