BindingDB logo
myBDB logout

BDBM50001592 CHEMBL131923::N-{1-[1-(1-{5-[1-(1-Carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butyl]-6-oxo-hexahydro-pyrrolo[3,4-b]pyrrole-1-carbonyl}-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)N1CC2CCN(C2C1=O)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O

InChI Key: InChIKey=VBHQHDIZNTVKGN-IVBZIRHGSA-N

Data: 3 EC50

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 3 hits for monomerid = 50001592   
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)
BDBM50001592
PNG
(CHEMBL131923 | N-{1-[1-(1-{5-[1-(1-Carbamoyl-3-met...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C2C1=O)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
Show InChI InChI=1S/C44H70N10O11S/c1-24(2)19-33(42(63)48-29(37(47)58)15-18-66-5)54-22-27-14-17-53(36(27)44(54)65)43(64)35(25(3)4)52-40(61)30(20-26-11-7-6-8-12-26)50-41(62)32(23-55)51-39(60)31(21-34(56)57)49-38(59)28(46)13-9-10-16-45/h6-8,11-12,24-25,27-33,35-36,55H,9-10,13-23,45-46H2,1-5H3,(H2,47,58)(H,48,63)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H,56,57)/t27?,28-,29-,30-,31-,32-,33-,35-,36?/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 1.13E+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
Neurokinin 3 receptor


(Rattus norvegicus)
BDBM50001592
PNG
(CHEMBL131923 | N-{1-[1-(1-{5-[1-(1-Carbamoyl-3-met...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C2C1=O)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
Show InChI InChI=1S/C44H70N10O11S/c1-24(2)19-33(42(63)48-29(37(47)58)15-18-66-5)54-22-27-14-17-53(36(27)44(54)65)43(64)35(25(3)4)52-40(61)30(20-26-11-7-6-8-12-26)50-41(62)32(23-55)51-39(60)31(21-34(56)57)49-38(59)28(46)13-9-10-16-45/h6-8,11-12,24-25,27-33,35-36,55H,9-10,13-23,45-46H2,1-5H3,(H2,47,58)(H,48,63)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H,56,57)/t27?,28-,29-,30-,31-,32-,33-,35-,36?/m0/s1
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/an/a 2.72E+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
TACR2


(mouse)
BDBM50001592
PNG
(CHEMBL131923 | N-{1-[1-(1-{5-[1-(1-Carbamoyl-3-met...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C2C1=O)C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
Show InChI InChI=1S/C44H70N10O11S/c1-24(2)19-33(42(63)48-29(37(47)58)15-18-66-5)54-22-27-14-17-53(36(27)44(54)65)43(64)35(25(3)4)52-40(61)30(20-26-11-7-6-8-12-26)50-41(62)32(23-55)51-39(60)31(21-34(56)57)49-38(59)28(46)13-9-10-16-45/h6-8,11-12,24-25,27-33,35-36,55H,9-10,13-23,45-46H2,1-5H3,(H2,47,58)(H,48,63)(H,49,59)(H,50,62)(H,51,60)(H,52,61)(H,56,57)/t27?,28-,29-,30-,31-,32-,33-,35-,36?/m0/s1
Reactome pathway

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 59n/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