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BDBM50001593 CHEMBL131872::N-{1-[1-(1-{1-[1-(1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butyl]-2-oxo-pyrrolidin-3-ylcarbamoyl}-2-methyl-propylcarbamoyl)-2-phenyl-ethylcarbamoyl]-2-hydroxy-ethyl}-3-(2,6-diamino-hexanoylamino)-succinamic acid

SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O

InChI Key: InChIKey=HVUNRXRFMQDMBO-BPZYSUIOSA-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 = 50001593   
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)
BDBM50001593
PNG
(CHEMBL131872 | N-{1-[1-(1-{1-[1-(1-Carbamoyl-3-met...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O
Show InChI InChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28?,29-,30-,31-,32-,34-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 4.24E+3n/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
TACR2


(mouse)
BDBM50001593
PNG
(CHEMBL131872 | N-{1-[1-(1-{1-[1-(1-Carbamoyl-3-met...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O
Show InChI InChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28?,29-,30-,31-,32-,34-/m0/s1
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 3.70n/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
Neurokinin 3 receptor


(Rattus norvegicus)
BDBM50001593
PNG
(CHEMBL131872 | N-{1-[1-(1-{1-[1-(1-Carbamoyl-3-met...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O
Show InChI InChI=1S/C42H68N10O11S/c1-23(2)19-32(40(61)46-27(35(45)56)15-18-64-5)52-17-14-28(42(52)63)47-41(62)34(24(3)4)51-38(59)29(20-25-11-7-6-8-12-25)49-39(60)31(22-53)50-37(58)30(21-33(54)55)48-36(57)26(44)13-9-10-16-43/h6-8,11-12,23-24,26-32,34,53H,9-10,13-22,43-44H2,1-5H3,(H2,45,56)(H,46,61)(H,47,62)(H,48,57)(H,49,60)(H,50,58)(H,51,59)(H,54,55)/t26-,27-,28?,29-,30-,31-,32-,34-/m0/s1
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.18E+3n/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