BindingDB logo
myBDB logout

BDBM50121679 CHEMBL3616878

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

InChI Key: InChIKey=RNRZOTCBHVPTGT-NWFAGNJCSA-N

Data: 3 KI  1 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 = 50121679   
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


(Rattus norvegicus (rat))		BDBM50121679
PNG
(CHEMBL3616878)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C82H114N22O17S/c83-54(36-47-26-28-51(106)29-27-47)74(115)100-33-11-24-62(100)72(113)98-58(37-46-14-2-1-3-15-46)69(110)95-55(20-8-30-90-80(84)85)68(109)96-56(21-9-31-91-81(86)87)75(116)101-34-12-25-63(101)77(118)103-44-52(107)40-64(103)71(112)93-42-67(108)94-59(41-53-19-13-35-122-53)70(111)99-60(45-105)76(117)102-43-50-18-5-4-16-48(50)38-66(102)78(119)104-61-23-7-6-17-49(61)39-65(104)73(114)97-57(79(120)121)22-10-32-92-82(88)89/h1-5,13-16,18-19,26-29,35,49,52,54-66,105-107H,6-12,17,20-25,30-34,36-45,83H2,(H,93,112)(H,94,108)(H,95,110)(H,96,109)(H,97,114)(H,98,113)(H,99,111)(H,120,121)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t49?,52?,54-,55+,56-,57-,58-,59?,60-,61?,62-,63-,64?,65?,66+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
 2.30E+3n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opiod receptor

Bioorg Med Chem Lett 25: 4148-52 (2015)


BindingDB Entry DOI: 10.7270/Q22809CN
More data for this
Ligand-Target Pair
BDKRB2


(RAT)		BDBM50121679
PNG
(CHEMBL3616878)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C82H114N22O17S/c83-54(36-47-26-28-51(106)29-27-47)74(115)100-33-11-24-62(100)72(113)98-58(37-46-14-2-1-3-15-46)69(110)95-55(20-8-30-90-80(84)85)68(109)96-56(21-9-31-91-81(86)87)75(116)101-34-12-25-63(101)77(118)103-44-52(107)40-64(103)71(112)93-42-67(108)94-59(41-53-19-13-35-122-53)70(111)99-60(45-105)76(117)102-43-50-18-5-4-16-48(50)38-66(102)78(119)104-61-23-7-6-17-49(61)39-65(104)73(114)97-57(79(120)121)22-10-32-92-82(88)89/h1-5,13-16,18-19,26-29,35,49,52,54-66,105-107H,6-12,17,20-25,30-34,36-45,83H2,(H,93,112)(H,94,108)(H,95,110)(H,96,109)(H,97,114)(H,98,113)(H,99,111)(H,120,121)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t49?,52?,54-,55+,56-,57-,58-,59?,60-,61?,62-,63-,64?,65?,66+/m0/s1
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]BK from B2R in rat brain membranes by liquid scintillation counting in based radioligand competition assay

Bioorg Med Chem Lett 25: 4148-52 (2015)


BindingDB Entry DOI: 10.7270/Q22809CN
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))		BDBM50121679
PNG
(CHEMBL3616878)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C82H114N22O17S/c83-54(36-47-26-28-51(106)29-27-47)74(115)100-33-11-24-62(100)72(113)98-58(37-46-14-2-1-3-15-46)69(110)95-55(20-8-30-90-80(84)85)68(109)96-56(21-9-31-91-81(86)87)75(116)101-34-12-25-63(101)77(118)103-44-52(107)40-64(103)71(112)93-42-67(108)94-59(41-53-19-13-35-122-53)70(111)99-60(45-105)76(117)102-43-50-18-5-4-16-48(50)38-66(102)78(119)104-61-23-7-6-17-49(61)39-65(104)73(114)97-57(79(120)121)22-10-32-92-82(88)89/h1-5,13-16,18-19,26-29,35,49,52,54-66,105-107H,6-12,17,20-25,30-34,36-45,83H2,(H,93,112)(H,94,108)(H,95,110)(H,96,109)(H,97,114)(H,98,113)(H,99,111)(H,120,121)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t49?,52?,54-,55+,56-,57-,58-,59?,60-,61?,62-,63-,64?,65?,66+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DPDPE from human delta opiod receptor

Bioorg Med Chem Lett 25: 4148-52 (2015)


BindingDB Entry DOI: 10.7270/Q22809CN
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))		BDBM50121679
PNG
(CHEMBL3616878)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(Cc1cccs1)C(=O)N[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1C2CCCCC2CC1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r|
Show InChI InChI=1S/C82H114N22O17S/c83-54(36-47-26-28-51(106)29-27-47)74(115)100-33-11-24-62(100)72(113)98-58(37-46-14-2-1-3-15-46)69(110)95-55(20-8-30-90-80(84)85)68(109)96-56(21-9-31-91-81(86)87)75(116)101-34-12-25-63(101)77(118)103-44-52(107)40-64(103)71(112)93-42-67(108)94-59(41-53-19-13-35-122-53)70(111)99-60(45-105)76(117)102-43-50-18-5-4-16-48(50)38-66(102)78(119)104-61-23-7-6-17-49(61)39-65(104)73(114)97-57(79(120)121)22-10-32-92-82(88)89/h1-5,13-16,18-19,26-29,35,49,52,54-66,105-107H,6-12,17,20-25,30-34,36-45,83H2,(H,93,112)(H,94,108)(H,95,110)(H,96,109)(H,97,114)(H,98,113)(H,99,111)(H,120,121)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t49?,52?,54-,55+,56-,57-,58-,59?,60-,61?,62-,63-,64?,65?,66+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 5.13E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from rat mu opiod receptor

Bioorg Med Chem Lett 25: 4148-52 (2015)


BindingDB Entry DOI: 10.7270/Q22809CN
More data for this
Ligand-Target Pair