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BDBM50001595 1-{2-[2-(5-Amino-pentanoylamino)-3-phenyl-propionylamino]-3-phenyl-propionyl}-pyrrolidine-2-carboxylic acid [1-(1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butyl]-amide::CHEMBL407511

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O

InChI Key: InChIKey=BWXRCFNZBHEVIO-ZTTXAYQISA-N

Data: 3 EC50

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50001595   
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
Neurokinin 1 receptor


(GUINEA PIG)
BDBM50001595
PNG
(1-{2-[2-(5-Amino-pentanoylamino)-3-phenyl-propiony...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
Show InChI InChI=1S/C39H57N7O6S/c1-26(2)23-30(36(49)43-29(35(41)48)19-22-53-3)44-38(51)33-17-12-21-46(33)39(52)32(25-28-15-8-5-9-16-28)45-37(50)31(24-27-13-6-4-7-14-27)42-34(47)18-10-11-20-40/h4-9,13-16,26,29-33H,10-12,17-25,40H2,1-3H3,(H2,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 13n/an/an/an/a



Glaxo Group Research

Curated by ChEMBL


Assay Description
In vitro agonistic activity against tachykinin receptor 1 of guinea pig ileum longitudinal smooth muscle.


J Med Chem 35: 4195-204 (1992)


Article DOI: 10.1021/jm00100a027
BindingDB Entry DOI: 10.7270/Q2NZ8883
More data for this
Ligand-Target Pair
Neurokinin 3 receptor


(Rattus norvegicus)
BDBM50001595
PNG
(1-{2-[2-(5-Amino-pentanoylamino)-3-phenyl-propiony...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
Show InChI InChI=1S/C39H57N7O6S/c1-26(2)23-30(36(49)43-29(35(41)48)19-22-53-3)44-38(51)33-17-12-21-46(33)39(52)32(25-28-15-8-5-9-16-28)45-37(50)31(24-27-13-6-4-7-14-27)42-34(47)18-10-11-20-40/h4-9,13-16,26,29-33H,10-12,17-25,40H2,1-3H3,(H2,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t29-,30-,31-,32-,33-/m0/s1
MMDB

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KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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



Glaxo Group Research

Curated by ChEMBL


Assay Description
In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.


J Med Chem 35: 4195-204 (1992)


Article DOI: 10.1021/jm00100a027
BindingDB Entry DOI: 10.7270/Q2NZ8883
More data for this
Ligand-Target Pair
TACR2


(mouse)
BDBM50001595
PNG
(1-{2-[2-(5-Amino-pentanoylamino)-3-phenyl-propiony...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
Show InChI InChI=1S/C39H57N7O6S/c1-26(2)23-30(36(49)43-29(35(41)48)19-22-53-3)44-38(51)33-17-12-21-46(33)39(52)32(25-28-15-8-5-9-16-28)45-37(50)31(24-27-13-6-4-7-14-27)42-34(47)18-10-11-20-40/h4-9,13-16,26,29-33H,10-12,17-25,40H2,1-3H3,(H2,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t29-,30-,31-,32-,33-/m0/s1
Reactome pathway

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.30E+4n/an/an/an/a



Glaxo Group Research

Curated by ChEMBL


Assay Description
In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.


J Med Chem 35: 4195-204 (1992)


Article DOI: 10.1021/jm00100a027
BindingDB Entry DOI: 10.7270/Q2NZ8883
More data for this
Ligand-Target Pair