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BDBM50034683 (S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-[3-(4,4-diphenyl-piperidin-1-yl)-propyl] ester 5-methyl ester::CHEMBL41929

SMILES: COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1

InChI Key: InChIKey=OCBZSBUOYIQXSP-XIFFEERXSA-N

Data: 13 KI

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 13 hits for monomerid = 50034683   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor


J Med Chem 38: 1579-81 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4WRJ
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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55n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor


J Med Chem 38: 1579-81 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4WRJ
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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100n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor


J Med Chem 38: 1579-81 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4WRJ
More data for this
Ligand-Target Pair
Alpha-2C adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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330n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor


J Med Chem 38: 1579-81 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4WRJ
More data for this
Ligand-Target Pair
Alpha-2B adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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420n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic receptor


J Med Chem 38: 1579-81 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4WRJ
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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530n/an/an/an/an/an/an/an/a



Synaptic Pharmaceutical Corporation

Curated by ChEMBL


Assay Description
Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic receptor


J Med Chem 38: 1579-81 (1995)


BindingDB Entry DOI: 10.7270/Q25Q4WRJ
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against cloned human adenosine A3 receptor by radioligand binding assay using [125I]-AB-MECA.


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125 I]AB-MECA from human Adenosine A3 receptor expressed in HEK cells


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells


J Med Chem 39: 2980-9 (1996)


Article DOI: 10.1021/jm9600205
BindingDB Entry DOI: 10.7270/Q2833SQ6
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-CGS-21,680 from Adenosine A2A receptor of rat striatal membrane at 10e-4 microM


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane by radioligand binding assay using [3H](R)-PIA.


J Med Chem 39: 4667-75 (1996)


Article DOI: 10.1021/jm960457c
BindingDB Entry DOI: 10.7270/Q2VQ33BG
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Rattus norvegicus (rat))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1 |w:21.23,c:4,t:7|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



National Institute of Diabetes

Curated by ChEMBL


Assay Description
Displacement of [3H]-R-PIA from Adenosine A1 receptor of rat brain membrane


J Med Chem 42: 3055-65 (1999)


Article DOI: 10.1021/jm980688e
BindingDB Entry DOI: 10.7270/Q27W6BC3
More data for this
Ligand-Target Pair