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BDBM50108975 CHEMBL3597076

SMILES: CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O

InChI Key: InChIKey=AJDLJFJVFRRIGJ-ASWDCKRBSA-N

Data: 3 KI

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 = 50108975   
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-type opioid receptor


(Homo sapiens (Human))		BDBM50108975
PNG
(CHEMBL3597076)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C83H134N20O26/c1-42(2)31-54(69(88)115)97-78(124)58(41-128-81-68(114)67(113)66(112)60(40-104)129-81)100-74(120)52(22-16-18-30-85)96-76(122)55(32-43(3)4)98-71(117)46(8)93-73(119)51(21-15-17-29-84)95-75(121)53(27-28-65(110)111)101-82(127)83(9,10)102-79(125)56(33-44(5)6)99-77(123)57(36-61(87)106)94-63(108)38-89-62(107)37-90-80(126)59(35-47-19-13-12-14-20-47)103(11)64(109)39-91-70(116)45(7)92-72(118)50(86)34-48-23-25-49(105)26-24-48/h12-14,19-20,23-26,42-46,50-60,66-68,81,104-105,112-114H,15-18,21-22,27-41,84-86H2,1-11H3,(H2,87,106)(H2,88,115)(H,89,107)(H,90,126)(H,91,116)(H,92,118)(H,93,119)(H,94,108)(H,95,121)(H,96,122)(H,97,124)(H,98,117)(H,99,123)(H,100,120)(H,101,127)(H,102,125)(H,110,111)/t45-,46+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,66-,67+,68-,81-/m1/s1
PDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 2.80n/an/an/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis

J Med Chem 58: 5728-41 (2015)


BindingDB Entry DOI: 10.7270/Q2KH0Q33
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50108975
PNG
(CHEMBL3597076)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C83H134N20O26/c1-42(2)31-54(69(88)115)97-78(124)58(41-128-81-68(114)67(113)66(112)60(40-104)129-81)100-74(120)52(22-16-18-30-85)96-76(122)55(32-43(3)4)98-71(117)46(8)93-73(119)51(21-15-17-29-84)95-75(121)53(27-28-65(110)111)101-82(127)83(9,10)102-79(125)56(33-44(5)6)99-77(123)57(36-61(87)106)94-63(108)38-89-62(107)37-90-80(126)59(35-47-19-13-12-14-20-47)103(11)64(109)39-91-70(116)45(7)92-72(118)50(86)34-48-23-25-49(105)26-24-48/h12-14,19-20,23-26,42-46,50-60,66-68,81,104-105,112-114H,15-18,21-22,27-41,84-86H2,1-11H3,(H2,87,106)(H2,88,115)(H,89,107)(H,90,126)(H,91,116)(H,92,118)(H,93,119)(H,94,108)(H,95,121)(H,96,122)(H,97,124)(H,98,117)(H,99,123)(H,100,120)(H,101,127)(H,102,125)(H,110,111)/t45-,46+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,66-,67+,68-,81-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 59n/an/an/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting analysis

J Med Chem 58: 5728-41 (2015)


BindingDB Entry DOI: 10.7270/Q2KH0Q33
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50108975
PNG
(CHEMBL3597076)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O |r|
Show InChI InChI=1S/C83H134N20O26/c1-42(2)31-54(69(88)115)97-78(124)58(41-128-81-68(114)67(113)66(112)60(40-104)129-81)100-74(120)52(22-16-18-30-85)96-76(122)55(32-43(3)4)98-71(117)46(8)93-73(119)51(21-15-17-29-84)95-75(121)53(27-28-65(110)111)101-82(127)83(9,10)102-79(125)56(33-44(5)6)99-77(123)57(36-61(87)106)94-63(108)38-89-62(107)37-90-80(126)59(35-47-19-13-12-14-20-47)103(11)64(109)39-91-70(116)45(7)92-72(118)50(86)34-48-23-25-49(105)26-24-48/h12-14,19-20,23-26,42-46,50-60,66-68,81,104-105,112-114H,15-18,21-22,27-41,84-86H2,1-11H3,(H2,87,106)(H2,88,115)(H,89,107)(H,90,126)(H,91,116)(H,92,118)(H,93,119)(H,94,108)(H,95,121)(H,96,122)(H,97,124)(H,98,117)(H,99,123)(H,100,120)(H,101,127)(H,102,125)(H,110,111)/t45-,46+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,66-,67+,68-,81-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 1.50E+3n/an/an/an/an/an/an/an/a



The University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]-naltrindole from human delta opioid receptor expressed in CHO cells after 3 hrs by scintillation counting analysis

J Med Chem 58: 5728-41 (2015)


BindingDB Entry DOI: 10.7270/Q2KH0Q33
More data for this
Ligand-Target Pair