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BDBM50009145 3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-propionylamino}-3-phenyl-propionylamino)-N-{1-[1-(carboxymethyl-carbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-succinamic acid::CHEMBL26861

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

InChI Key: InChIKey=PQAAYVKNXWIKER-PKNMDTBHSA-N

Data: 4 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 6 hits for monomerid = 50009145   
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))
BDBM50009145
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C37H51N7O11/c1-19(2)30(36(54)39-18-29(48)49)44-37(55)31(20(3)4)43-35(53)27(17-28(46)47)42-34(52)26(16-22-9-7-6-8-10-22)41-32(50)21(5)40-33(51)25(38)15-23-11-13-24(45)14-12-23/h6-14,19-21,25-27,30-31,45H,15-18,38H2,1-5H3,(H,39,54)(H,40,51)(H,41,50)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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Article
PubMed
0.240n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synaptosomes


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50009145
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C37H51N7O11/c1-19(2)30(36(54)39-18-29(48)49)44-37(55)31(20(3)4)43-35(53)27(17-28(46)47)42-34(52)26(16-22-9-7-6-8-10-22)41-32(50)21(5)40-33(51)25(38)15-23-11-13-24(45)14-12-23/h6-14,19-21,25-27,30-31,45H,15-18,38H2,1-5H3,(H,39,54)(H,40,51)(H,41,50)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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6n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of rat brain by [3H]DADLE displacement.


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009145
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C37H51N7O11/c1-19(2)30(36(54)39-18-29(48)49)44-37(55)31(20(3)4)43-35(53)27(17-28(46)47)42-34(52)26(16-22-9-7-6-8-10-22)41-32(50)21(5)40-33(51)25(38)15-23-11-13-24(45)14-12-23/h6-14,19-21,25-27,30-31,45H,15-18,38H2,1-5H3,(H,39,54)(H,40,51)(H,41,50)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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272n/an/an/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50009145
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C37H51N7O11/c1-19(2)30(36(54)39-18-29(48)49)44-37(55)31(20(3)4)43-35(53)27(17-28(46)47)42-34(52)26(16-22-9-7-6-8-10-22)41-32(50)21(5)40-33(51)25(38)15-23-11-13-24(45)14-12-23/h6-14,19-21,25-27,30-31,45H,15-18,38H2,1-5H3,(H,39,54)(H,40,51)(H,41,50)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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1.64E+3n/an/an/an/an/an/an/an/a



National Institute of Environmental Health Sciences

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat brain by [3H]DAGO displacement.


J Med Chem 34: 1350-5 (1991)


Article DOI: 10.1021/jm00108a017
BindingDB Entry DOI: 10.7270/Q2ZW1MHT
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50009145
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C37H51N7O11/c1-19(2)30(36(54)39-18-29(48)49)44-37(55)31(20(3)4)43-35(53)27(17-28(46)47)42-34(52)26(16-22-9-7-6-8-10-22)41-32(50)21(5)40-33(51)25(38)15-23-11-13-24(45)14-12-23/h6-14,19-21,25-27,30-31,45H,15-18,38H2,1-5H3,(H,39,54)(H,40,51)(H,41,50)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against electrically evoked contractions of in mouse vas deferens (MVD)


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50009145
PNG
(3-(2-{2-[2-Amino-3-(4-hydroxy-phenyl)-propionylami...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(O)=O
Show InChI InChI=1S/C37H51N7O11/c1-19(2)30(36(54)39-18-29(48)49)44-37(55)31(20(3)4)43-35(53)27(17-28(46)47)42-34(52)26(16-22-9-7-6-8-10-22)41-32(50)21(5)40-33(51)25(38)15-23-11-13-24(45)14-12-23/h6-14,19-21,25-27,30-31,45H,15-18,38H2,1-5H3,(H,39,54)(H,40,51)(H,41,50)(H,42,52)(H,43,53)(H,44,55)(H,46,47)(H,48,49)/t21-,25-,26-,27-,30-,31-/m0/s1
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n/an/a>1.20E+3n/an/an/an/an/an/a



University of Cagliari

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)


J Med Chem 45: 5556-63 (2002)


Article DOI: 10.1021/jm020336e
BindingDB Entry DOI: 10.7270/Q2BR8SWH
More data for this
Ligand-Target Pair