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BDBM50031219 (S)-3-[2-({(S)-2-[(S)-2-((S)-2-{(R)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-4-methylsulfanyl-butyrylamino}-3-phenyl-propionylamino)-3-(3H-imidazol-4-yl)-propionylamino]-4-methyl-pentanoyl}-sec-butyl-amino)-acetylamino]-succinamic acid::CHEMBL2370671

SMILES: CC[C@H](C)N(CC(=O)N[C@@H](CC(O)=O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=DQLLOQVZPQINFG-TYAPOPQSSA-N

Data: 4 KI

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50031219   
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))
BDBM50031219
PNG
((S)-3-[2-({(S)-2-[(S)-2-((S)-2-{(R)-2-[(S)-2-Amino...)
Show SMILES CC[C@H](C)N(CC(=O)N[C@@H](CC(O)=O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C45H64N10O10S/c1-6-27(4)55(24-38(57)50-34(40(47)60)22-39(58)59)45(65)37(18-26(2)3)54-44(64)36(21-30-23-48-25-49-30)53-43(63)35(20-28-10-8-7-9-11-28)52-42(62)33(16-17-66-5)51-41(61)32(46)19-29-12-14-31(56)15-13-29/h7-15,23,25-27,32-37,56H,6,16-22,24,46H2,1-5H3,(H2,47,60)(H,48,49)(H,50,57)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,58,59)/t27-,32-,33+,34-,35-,36-,37-/m0/s1
PDB

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CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
0.0900n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DADLE binding to rat brain delta receptor


J Med Chem 38: 3995-9 (1995)


BindingDB Entry DOI: 10.7270/Q2P849WG
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50031219
PNG
((S)-3-[2-({(S)-2-[(S)-2-((S)-2-{(R)-2-[(S)-2-Amino...)
Show SMILES CC[C@H](C)N(CC(=O)N[C@@H](CC(O)=O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C45H64N10O10S/c1-6-27(4)55(24-38(57)50-34(40(47)60)22-39(58)59)45(65)37(18-26(2)3)54-44(64)36(21-30-23-48-25-49-30)53-43(63)35(20-28-10-8-7-9-11-28)52-42(62)33(16-17-66-5)51-41(61)32(46)19-29-12-14-31(56)15-13-29/h7-15,23,25-27,32-37,56H,6,16-22,24,46H2,1-5H3,(H2,47,60)(H,48,49)(H,50,57)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,58,59)/t27-,32-,33+,34-,35-,36-,37-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of [3H]-DADLE binding to rat brain delta receptor


J Med Chem 38: 3995-9 (1995)


BindingDB Entry DOI: 10.7270/Q2P849WG
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50031219
PNG
((S)-3-[2-({(S)-2-[(S)-2-((S)-2-{(R)-2-[(S)-2-Amino...)
Show SMILES CC[C@H](C)N(CC(=O)N[C@@H](CC(O)=O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C45H64N10O10S/c1-6-27(4)55(24-38(57)50-34(40(47)60)22-39(58)59)45(65)37(18-26(2)3)54-44(64)36(21-30-23-48-25-49-30)53-43(63)35(20-28-10-8-7-9-11-28)52-42(62)33(16-17-66-5)51-41(61)32(46)19-29-12-14-31(56)15-13-29/h7-15,23,25-27,32-37,56H,6,16-22,24,46H2,1-5H3,(H2,47,60)(H,48,49)(H,50,57)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,58,59)/t27-,32-,33+,34-,35-,36-,37-/m0/s1
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798n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


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


J Med Chem 38: 3995-9 (1995)


BindingDB Entry DOI: 10.7270/Q2P849WG
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50031219
PNG
((S)-3-[2-({(S)-2-[(S)-2-((S)-2-{(R)-2-[(S)-2-Amino...)
Show SMILES CC[C@H](C)N(CC(=O)N[C@@H](CC(O)=O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C45H64N10O10S/c1-6-27(4)55(24-38(57)50-34(40(47)60)22-39(58)59)45(65)37(18-26(2)3)54-44(64)36(21-30-23-48-25-49-30)53-43(63)35(20-28-10-8-7-9-11-28)52-42(62)33(16-17-66-5)51-41(61)32(46)19-29-12-14-31(56)15-13-29/h7-15,23,25-27,32-37,56H,6,16-22,24,46H2,1-5H3,(H2,47,60)(H,48,49)(H,50,57)(H,51,61)(H,52,62)(H,53,63)(H,54,64)(H,58,59)/t27-,32-,33+,34-,35-,36-,37-/m0/s1
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UniChem
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856n/an/an/an/an/an/an/an/a



Tohoku College of Pharmacy

Curated by ChEMBL


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


J Med Chem 38: 3995-9 (1995)


BindingDB Entry DOI: 10.7270/Q2P849WG
More data for this
Ligand-Target Pair