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BDBM50057381 Analog of Dynorphin A::CHEMBL414921

SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(=O)N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O

InChI Key: InChIKey=SXKHDZYFPQAXJB-FIKYEUOGSA-N

Data: 3 KI

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50057381   
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/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50057381
PNG
(Analog of Dynorphin A | CHEMBL414921)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(=O)N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C72H117N25O16/c1-41(2)35-52(64(107)94-51(69(112)113)18-7-9-29-74)95-63(106)48(17-6-8-28-73)92-67(110)55-23-14-34-97(55)68(111)50(22-13-33-85-72(80)81)93-61(104)47-20-10-30-82-60(103)46(19-11-31-83-70(76)77)90-62(105)49(21-12-32-84-71(78)79)91-66(109)54(38-56(99)88-47)96-65(108)53(37-42-15-4-3-5-16-42)89-58(101)40-86-57(100)39-87-59(102)45(75)36-43-24-26-44(98)27-25-43/h3-5,15-16,24-27,41,45-55,98H,6-14,17-23,28-40,73-75H2,1-2H3,(H,82,103)(H,86,100)(H,87,102)(H,88,99)(H,89,101)(H,90,105)(H,91,109)(H,92,110)(H,93,104)(H,94,107)(H,95,106)(H,96,108)(H,112,113)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t45-,46-,47+,48-,49+,50-,51-,52-,53-,54+,55-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
12n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]-diprenorphine using cloned receptors transiently expressed ...


J Med Chem 40: 1211-8 (1997)


Article DOI: 10.1021/jm960753p
BindingDB Entry DOI: 10.7270/Q2BG2N3H
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50057381
PNG
(Analog of Dynorphin A | CHEMBL414921)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(=O)N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C72H117N25O16/c1-41(2)35-52(64(107)94-51(69(112)113)18-7-9-29-74)95-63(106)48(17-6-8-28-73)92-67(110)55-23-14-34-97(55)68(111)50(22-13-33-85-72(80)81)93-61(104)47-20-10-30-82-60(103)46(19-11-31-83-70(76)77)90-62(105)49(21-12-32-84-71(78)79)91-66(109)54(38-56(99)88-47)96-65(108)53(37-42-15-4-3-5-16-42)89-58(101)40-86-57(100)39-87-59(102)45(75)36-43-24-26-44(98)27-25-43/h3-5,15-16,24-27,41,45-55,98H,6-14,17-23,28-40,73-75H2,1-2H3,(H,82,103)(H,86,100)(H,87,102)(H,88,99)(H,89,101)(H,90,105)(H,91,109)(H,92,110)(H,93,104)(H,94,107)(H,95,106)(H,96,108)(H,112,113)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t45-,46-,47+,48-,49+,50-,51-,52-,53-,54+,55-/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
62n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity to Opioid receptor mu 1 by competitive inhibition of radioligand [3H]-DAMGO using cloned receptors transiently expressed on CHO cell...


J Med Chem 40: 1211-8 (1997)


Article DOI: 10.1021/jm960753p
BindingDB Entry DOI: 10.7270/Q2BG2N3H
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50057381
PNG
(Analog of Dynorphin A | CHEMBL414921)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H]1CCCNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CC(=O)N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(O)=O
Show InChI InChI=1S/C72H117N25O16/c1-41(2)35-52(64(107)94-51(69(112)113)18-7-9-29-74)95-63(106)48(17-6-8-28-73)92-67(110)55-23-14-34-97(55)68(111)50(22-13-33-85-72(80)81)93-61(104)47-20-10-30-82-60(103)46(19-11-31-83-70(76)77)90-62(105)49(21-12-32-84-71(78)79)91-66(109)54(38-56(99)88-47)96-65(108)53(37-42-15-4-3-5-16-42)89-58(101)40-86-57(100)39-87-59(102)45(75)36-43-24-26-44(98)27-25-43/h3-5,15-16,24-27,41,45-55,98H,6-14,17-23,28-40,73-75H2,1-2H3,(H,82,103)(H,86,100)(H,87,102)(H,88,99)(H,89,101)(H,90,105)(H,91,109)(H,92,110)(H,93,104)(H,94,107)(H,95,106)(H,96,108)(H,112,113)(H4,76,77,83)(H4,78,79,84)(H4,80,81,85)/t45-,46-,47+,48-,49+,50-,51-,52-,53-,54+,55-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
1.90E+3n/an/an/an/an/an/an/an/a



Oregon State University

Curated by ChEMBL


Assay Description
Binding affinity to Opioid receptor delta 1 by competitive inhibition of radioligand [3H]-DPDPE using cloned receptors transiently expressed on CHO c...


J Med Chem 40: 1211-8 (1997)


Article DOI: 10.1021/jm960753p
BindingDB Entry DOI: 10.7270/Q2BG2N3H
More data for this
Ligand-Target Pair