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BDBM50057393 Analog of Dynorphin A::CHEMBL264481

SMILES: CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)N[C@@H](CNC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=HVGDKOWJKJGQMG-QUHQWUQPSA-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 = 50057393   
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))
BDBM50057393
PNG
(Analog of Dynorphin A | CHEMBL264481)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)N[C@@H](CNC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C70H111N19O16/c1-7-41(6)58-67(102)78-36-53(68(103)89-30-16-22-54(89)66(101)83-46(19-11-13-27-71)60(95)85-49(31-39(2)3)62(97)84-48(69(104)105)20-12-14-28-72)81-55(91)35-52(65(100)82-47(61(96)88-58)21-15-29-76-70(74)75)87-63(98)50(32-40(4)5)86-64(99)51(34-42-17-9-8-10-18-42)80-57(93)38-77-56(92)37-79-59(94)45(73)33-43-23-25-44(90)26-24-43/h8-10,17-18,23-26,39-41,45-54,58,90H,7,11-16,19-22,27-38,71-73H2,1-6H3,(H,77,92)(H,78,102)(H,79,94)(H,80,93)(H,81,91)(H,82,100)(H,83,101)(H,84,97)(H,85,95)(H,86,99)(H,87,98)(H,88,96)(H,104,105)(H4,74,75,76)/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58+/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.60n/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)
BDBM50057393
PNG
(Analog of Dynorphin A | CHEMBL264481)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)N[C@@H](CNC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C70H111N19O16/c1-7-41(6)58-67(102)78-36-53(68(103)89-30-16-22-54(89)66(101)83-46(19-11-13-27-71)60(95)85-49(31-39(2)3)62(97)84-48(69(104)105)20-12-14-28-72)81-55(91)35-52(65(100)82-47(61(96)88-58)21-15-29-76-70(74)75)87-63(98)50(32-40(4)5)86-64(99)51(34-42-17-9-8-10-18-42)80-57(93)38-77-56(92)37-79-59(94)45(73)33-43-23-25-44(90)26-24-43/h8-10,17-18,23-26,39-41,45-54,58,90H,7,11-16,19-22,27-38,71-73H2,1-6H3,(H,77,92)(H,78,102)(H,79,94)(H,80,93)(H,81,91)(H,82,100)(H,83,101)(H,84,97)(H,85,95)(H,86,99)(H,87,98)(H,88,96)(H,104,105)(H4,74,75,76)/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58+/m0/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.40n/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))
BDBM50057393
PNG
(Analog of Dynorphin A | CHEMBL264481)
Show SMILES CC[C@H](C)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(=O)N[C@@H](CNC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Show InChI InChI=1S/C70H111N19O16/c1-7-41(6)58-67(102)78-36-53(68(103)89-30-16-22-54(89)66(101)83-46(19-11-13-27-71)60(95)85-49(31-39(2)3)62(97)84-48(69(104)105)20-12-14-28-72)81-55(91)35-52(65(100)82-47(61(96)88-58)21-15-29-76-70(74)75)87-63(98)50(32-40(4)5)86-64(99)51(34-42-17-9-8-10-18-42)80-57(93)38-77-56(92)37-79-59(94)45(73)33-43-23-25-44(90)26-24-43/h8-10,17-18,23-26,39-41,45-54,58,90H,7,11-16,19-22,27-38,71-73H2,1-6H3,(H,77,92)(H,78,102)(H,79,94)(H,80,93)(H,81,91)(H,82,100)(H,83,101)(H,84,97)(H,85,95)(H,86,99)(H,87,98)(H,88,96)(H,104,105)(H4,74,75,76)/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58+/m0/s1
PDB

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UniProtKB/SwissProt

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

Similars

Article
PubMed
48n/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