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BDBM50173130 CHEMBL3808523

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O

InChI Key: InChIKey=AXKZYCSDBWHWOZ-NUPJQHTASA-N

Data: 4 KI  2 IC50  1 EC50

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 7 hits for monomerid = 50173130   
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))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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9.60n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human mu opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counti...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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47n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation coun...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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47n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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85n/an/an/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation cou...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Opioid receptors; mu and delta


(MOUSE)
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at delta opioid receptor in Swiss Webster albino mouse vas deferans assessed as inhibition of electrically-induced longitudinal musc...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
Nociceptin receptor


(Homo sapiens (human))
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at human nociceptin receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production preincubated f...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50173130
PNG
(CHEMBL3808523)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C1=O
Show InChI InChI=1S/C77H106N24O13/c1-42-33-51(104)34-43(2)53(42)39-54(78)66(107)95-58(17-9-30-90-76(84)85)69(110)100-63-37-46-11-3-4-12-47(46)41-101(73(63)114)32-27-64(105)93-57(16-8-29-89-75(82)83)67(108)97-61(36-45-21-25-50(103)26-22-45)71(112)98-60(35-44-19-23-49(102)24-20-44)70(111)96-59(18-10-31-91-77(86)87)68(109)99-62(38-48-40-92-55-14-6-5-13-52(48)55)72(113)94-56(65(79)106)15-7-28-88-74(80)81/h3-6,11-14,19-26,33-34,40,54,56-63,92,102-104H,7-10,15-18,27-32,35-39,41,78H2,1-2H3,(H2,79,106)(H,93,105)(H,94,113)(H,95,107)(H,96,111)(H,97,108)(H,98,112)(H,99,109)(H,100,110)(H4,80,81,88)(H4,82,83,89)(H4,84,85,90)(H4,86,87,91)/t54-,56-,57-,58+,59-,60-,61-,62-,63-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



Vrije Universiteit Brussel

Curated by ChEMBL


Assay Description
Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced contraction by isometric force transducer a...


J Med Chem 59: 3777-92 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01976
BindingDB Entry DOI: 10.7270/Q2T72KC6
More data for this
Ligand-Target Pair