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BDBM50454202 CHEMBL2369126

SMILES: [#6]-[#6]-[#6@@H](-[#6])-[#6@@H](-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#6]-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#7])=O

InChI Key: InChIKey=UHFZIARRBCSJFR-WSMUTZFSSA-N

Data: 3 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 3 hits for monomerid = 50454202   
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


(GUINEA PIG)
BDBM50454202
PNG
(CHEMBL2369126)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C67H112N22O12/c1-7-39(5)53(87-52(91)37-80-56(93)44(69)35-42-25-27-43(90)28-26-42)62(99)86-50(36-41-18-10-9-11-19-41)60(97)85-49(34-38(3)4)59(96)83-46(21-14-30-77-65(71)72)57(94)82-47(22-15-31-78-66(73)74)58(95)88-54(40(6)8-2)63(100)84-48(23-16-32-79-67(75)76)64(101)89-33-17-24-51(89)61(98)81-45(55(70)92)20-12-13-29-68/h9-11,18-19,25-28,38-40,44-51,53-54,90H,7-8,12-17,20-24,29-37,68-69H2,1-6H3,(H2,70,92)(H,80,93)(H,81,98)(H,82,94)(H,83,96)(H,84,100)(H,85,97)(H,86,99)(H,87,91)(H,88,95)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t39-,40+,44+,45+,46+,47+,48+,49+,50+,51+,53-,54+/m1/s1
UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.03E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of binding [3H]-DAMGO at Opioid receptor mu 1 of guinea pig brain membrane (GPB) homogenates.


J Med Chem 39: 2456-60 (1996)


Article DOI: 10.1021/jm950655o
BindingDB Entry DOI: 10.7270/Q2C828D7
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50454202
PNG
(CHEMBL2369126)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C67H112N22O12/c1-7-39(5)53(87-52(91)37-80-56(93)44(69)35-42-25-27-43(90)28-26-42)62(99)86-50(36-41-18-10-9-11-19-41)60(97)85-49(34-38(3)4)59(96)83-46(21-14-30-77-65(71)72)57(94)82-47(22-15-31-78-66(73)74)58(95)88-54(40(6)8-2)63(100)84-48(23-16-32-79-67(75)76)64(101)89-33-17-24-51(89)61(98)81-45(55(70)92)20-12-13-29-68/h9-11,18-19,25-28,38-40,44-51,53-54,90H,7-8,12-17,20-24,29-37,68-69H2,1-6H3,(H2,70,92)(H,80,93)(H,81,98)(H,82,94)(H,83,96)(H,84,100)(H,85,97)(H,86,99)(H,87,91)(H,88,95)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t39-,40+,44+,45+,46+,47+,48+,49+,50+,51+,53-,54+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.40E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas def...


J Med Chem 39: 2456-60 (1996)


Article DOI: 10.1021/jm950655o
BindingDB Entry DOI: 10.7270/Q2C828D7
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50454202
PNG
(CHEMBL2369126)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C67H112N22O12/c1-7-39(5)53(87-52(91)37-80-56(93)44(69)35-42-25-27-43(90)28-26-42)62(99)86-50(36-41-18-10-9-11-19-41)60(97)85-49(34-38(3)4)59(96)83-46(21-14-30-77-65(71)72)57(94)82-47(22-15-31-78-66(73)74)58(95)88-54(40(6)8-2)63(100)84-48(23-16-32-79-67(75)76)64(101)89-33-17-24-51(89)61(98)81-45(55(70)92)20-12-13-29-68/h9-11,18-19,25-28,38-40,44-51,53-54,90H,7-8,12-17,20-24,29-37,68-69H2,1-6H3,(H2,70,92)(H,80,93)(H,81,98)(H,82,94)(H,83,96)(H,84,100)(H,85,97)(H,86,99)(H,87,91)(H,88,95)(H4,71,72,77)(H4,73,74,78)(H4,75,76,79)/t39-,40+,44+,45+,46+,47+,48+,49+,50+,51+,53-,54+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 55n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of binding [3H]U-69,539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.


J Med Chem 39: 2456-60 (1996)


Article DOI: 10.1021/jm950655o
BindingDB Entry DOI: 10.7270/Q2C828D7
More data for this
Ligand-Target Pair