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BDBM50010548 2-[2-(2-{2-[3-(4-Hydroxy-phenyl)-2-methylamino-propionylamino]-acetylamino}-acetylamino)-3-phenyl-propionylamino]-4-methyl-pentanoic acid {4-guanidino-1-[4-guanidino-1-(1-hexylcarbamoyl-3-methyl-butylcarbamoyl)-butylcarbamoyl]-butyl}-amide::CHEMBL412769

SMILES: CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC

InChI Key: InChIKey=TYPIRBLTBYFROQ-YATXZJLRSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50010548   
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
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50010548
PNG
(2-[2-(2-{2-[3-(4-Hydroxy-phenyl)-2-methylamino-pro...)
Show SMILES CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C53H87N15O9/c1-7-8-9-13-24-59-47(73)41(27-33(2)3)67-49(75)39(19-15-26-61-53(56)57)65-48(74)38(18-14-25-60-52(54)55)66-50(76)42(28-34(4)5)68-51(77)43(30-35-16-11-10-12-17-35)64-45(71)32-62-44(70)31-63-46(72)40(58-6)29-36-20-22-37(69)23-21-36/h10-12,16-17,20-23,33-34,38-43,58,69H,7-9,13-15,18-19,24-32H2,1-6H3,(H,59,73)(H,62,70)(H,63,72)(H,64,71)(H,65,74)(H,66,76)(H,67,75)(H,68,77)(H4,54,55,60)(H4,56,57,61)/t38-,39-,40-,41-,42-,43+/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 6.60n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50010548
PNG
(2-[2-(2-{2-[3-(4-Hydroxy-phenyl)-2-methylamino-pro...)
Show SMILES CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C53H87N15O9/c1-7-8-9-13-24-59-47(73)41(27-33(2)3)67-49(75)39(19-15-26-61-53(56)57)65-48(74)38(18-14-25-60-52(54)55)66-50(76)42(28-34(4)5)68-51(77)43(30-35-16-11-10-12-17-35)64-45(71)32-62-44(70)31-63-46(72)40(58-6)29-36-20-22-37(69)23-21-36/h10-12,16-17,20-23,33-34,38-43,58,69H,7-9,13-15,18-19,24-32H2,1-6H3,(H,59,73)(H,62,70)(H,63,72)(H,64,71)(H,65,74)(H,66,76)(H,67,75)(H,68,77)(H4,54,55,60)(H4,56,57,61)/t38-,39-,40-,41-,42-,43+/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50010548
PNG
(2-[2-(2-{2-[3-(4-Hydroxy-phenyl)-2-methylamino-pro...)
Show SMILES CCCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
Show InChI InChI=1S/C53H87N15O9/c1-7-8-9-13-24-59-47(73)41(27-33(2)3)67-49(75)39(19-15-26-61-53(56)57)65-48(74)38(18-14-25-60-52(54)55)66-50(76)42(28-34(4)5)68-51(77)43(30-35-16-11-10-12-17-35)64-45(71)32-62-44(70)31-63-46(72)40(58-6)29-36-20-22-37(69)23-21-36/h10-12,16-17,20-23,33-34,38-43,58,69H,7-9,13-15,18-19,24-32H2,1-6H3,(H,59,73)(H,62,70)(H,63,72)(H,64,71)(H,65,74)(H,66,76)(H,67,75)(H,68,77)(H4,54,55,60)(H4,56,57,61)/t38-,39-,40-,41-,42-,43+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Eisai Co., Ltd.

Curated by ChEMBL


Assay Description
Evaluated for inhibitory activity against Opioid receptor kappa 1 of rabbit vas deferens (RVD)


J Med Chem 33: 206-12 (1990)


Article DOI: 10.1021/jm00163a034
BindingDB Entry DOI: 10.7270/Q2QV3KG6
More data for this
Ligand-Target Pair