new BindingDB logo
myBDB logout

BDBM50049381 (S)-3-[(1-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-cyclopentanecarbonyl)-amino]-N-{(S)-1-[(S)-1-(carbamoylmethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid::CHEMBL351078

SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(CCCC1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O

InChI Key: InChIKey=ZSAWKUOVPFYVFS-CQGITTKDSA-N

Data: 2 KI  2 IC50

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 4 hits for monomerid = 50049381   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50049381
PNG
((S)-3-[(1-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(CCCC1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C34H52N8O10/c1-17(2)26(31(50)37-16-24(36)44)41-32(51)27(18(3)4)40-30(49)23(15-25(45)46)39-33(52)34(12-6-7-13-34)42-28(47)19(5)38-29(48)22(35)14-20-8-10-21(43)11-9-20/h8-11,17-19,22-23,26-27,43H,6-7,12-16,35H2,1-5H3,(H2,36,44)(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,51)(H,42,47)(H,45,46)/t19-,22-,23-,26-,27-/m0/s1
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
15.4n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE (0.63 nM) from Opioid receptor delta 1


J Med Chem 39: 773-80 (1996)


Article DOI: 10.1021/jm950490j
BindingDB Entry DOI: 10.7270/Q2QV3KKJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50049381
PNG
((S)-3-[(1-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(CCCC1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C34H52N8O10/c1-17(2)26(31(50)37-16-24(36)44)41-32(51)27(18(3)4)40-30(49)23(15-25(45)46)39-33(52)34(12-6-7-13-34)42-28(47)19(5)38-29(48)22(35)14-20-8-10-21(43)11-9-20/h8-11,17-19,22-23,26-27,43H,6-7,12-16,35H2,1-5H3,(H2,36,44)(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,51)(H,42,47)(H,45,46)/t19-,22-,23-,26-,27-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
6.82E+3n/an/an/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAGO (1.28 nM) from Opioid receptor mu 1


J Med Chem 39: 773-80 (1996)


Article DOI: 10.1021/jm950490j
BindingDB Entry DOI: 10.7270/Q2QV3KKJ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50049381
PNG
((S)-3-[(1-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(CCCC1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C34H52N8O10/c1-17(2)26(31(50)37-16-24(36)44)41-32(51)27(18(3)4)40-30(49)23(15-25(45)46)39-33(52)34(12-6-7-13-34)42-28(47)19(5)38-29(48)22(35)14-20-8-10-21(43)11-9-20/h8-11,17-19,22-23,26-27,43H,6-7,12-16,35H2,1-5H3,(H2,36,44)(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,51)(H,42,47)(H,45,46)/t19-,22-,23-,26-,27-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.64E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD)


J Med Chem 39: 773-80 (1996)


Article DOI: 10.1021/jm950490j
BindingDB Entry DOI: 10.7270/Q2QV3KKJ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50049381
PNG
((S)-3-[(1-{(S)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)C1(CCCC1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(N)=O
Show InChI InChI=1S/C34H52N8O10/c1-17(2)26(31(50)37-16-24(36)44)41-32(51)27(18(3)4)40-30(49)23(15-25(45)46)39-33(52)34(12-6-7-13-34)42-28(47)19(5)38-29(48)22(35)14-20-8-10-21(43)11-9-20/h8-11,17-19,22-23,26-27,43H,6-7,12-16,35H2,1-5H3,(H2,36,44)(H,37,50)(H,38,48)(H,39,52)(H,40,49)(H,41,51)(H,42,47)(H,45,46)/t19-,22-,23-,26-,27-/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity towards Opioid receptor mu 1 of guinea pig ileum (GPI)


J Med Chem 39: 773-80 (1996)


Article DOI: 10.1021/jm950490j
BindingDB Entry DOI: 10.7270/Q2QV3KKJ
More data for this
Ligand-Target Pair