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BDBM50108976 CHEMBL3597075

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)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=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=QZMDMWUFBOFGMT-MDXJQSCISA-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 = 50108976   
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))		BDBM50108976
PNG
(CHEMBL3597075)
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)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=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/C89H142N20O26/c1-46(2)37-58(73(94)119)100-82(128)62(45-134-87-72(118)71(117)70(116)66(44-110)135-87)104-78(124)56(24-16-18-34-91)99-80(126)59(38-47(3)4)101-75(121)50(8)97-77(123)55(23-15-17-33-90)98-79(125)57(31-32-69(114)115)105-88(133)89(9,10)106-83(129)60(39-48(5)6)102-81(127)61(42-67(93)112)103-84(130)63-25-19-35-108(63)85(131)64-26-20-36-109(64)86(132)65(41-51-21-13-12-14-22-51)107(11)68(113)43-95-74(120)49(7)96-76(122)54(92)40-52-27-29-53(111)30-28-52/h12-14,21-22,27-30,46-50,54-66,70-72,87,110-111,116-118H,15-20,23-26,31-45,90-92H2,1-11H3,(H2,93,112)(H2,94,119)(H,95,120)(H,96,122)(H,97,123)(H,98,125)(H,99,126)(H,100,128)(H,101,121)(H,102,127)(H,103,130)(H,104,124)(H,105,133)(H,106,129)(H,114,115)/t49-,50+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,70-,71+,72-,87-/m1/s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 15n/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))		BDBM50108976
PNG
(CHEMBL3597075)
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)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=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/C89H142N20O26/c1-46(2)37-58(73(94)119)100-82(128)62(45-134-87-72(118)71(117)70(116)66(44-110)135-87)104-78(124)56(24-16-18-34-91)99-80(126)59(38-47(3)4)101-75(121)50(8)97-77(123)55(23-15-17-33-90)98-79(125)57(31-32-69(114)115)105-88(133)89(9,10)106-83(129)60(39-48(5)6)102-81(127)61(42-67(93)112)103-84(130)63-25-19-35-108(63)85(131)64-26-20-36-109(64)86(132)65(41-51-21-13-12-14-22-51)107(11)68(113)43-95-74(120)49(7)96-76(122)54(92)40-52-27-29-53(111)30-28-52/h12-14,21-22,27-30,46-50,54-66,70-72,87,110-111,116-118H,15-20,23-26,31-45,90-92H2,1-11H3,(H2,93,112)(H2,94,119)(H,95,120)(H,96,122)(H,97,123)(H,98,125)(H,99,126)(H,100,128)(H,101,121)(H,102,127)(H,103,130)(H,104,124)(H,105,133)(H,106,129)(H,114,115)/t49-,50+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,70-,71+,72-,87-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 19n/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))		BDBM50108976
PNG
(CHEMBL3597075)
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)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=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/C89H142N20O26/c1-46(2)37-58(73(94)119)100-82(128)62(45-134-87-72(118)71(117)70(116)66(44-110)135-87)104-78(124)56(24-16-18-34-91)99-80(126)59(38-47(3)4)101-75(121)50(8)97-77(123)55(23-15-17-33-90)98-79(125)57(31-32-69(114)115)105-88(133)89(9,10)106-83(129)60(39-48(5)6)102-81(127)61(42-67(93)112)103-84(130)63-25-19-35-108(63)85(131)64-26-20-36-109(64)86(132)65(41-51-21-13-12-14-22-51)107(11)68(113)43-95-74(120)49(7)96-76(122)54(92)40-52-27-29-53(111)30-28-52/h12-14,21-22,27-30,46-50,54-66,70-72,87,110-111,116-118H,15-20,23-26,31-45,90-92H2,1-11H3,(H2,93,112)(H2,94,119)(H,95,120)(H,96,122)(H,97,123)(H,98,125)(H,99,126)(H,100,128)(H,101,121)(H,102,127)(H,103,130)(H,104,124)(H,105,133)(H,106,129)(H,114,115)/t49-,50+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66-,70-,71+,72-,87-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 2.30E+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