BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 231.2
BDBM50019968Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 11 hits in this display   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Adenosine receptor A1


(Rattus norvegicus (rat))		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]-CHA (N6-Cyclohexyl adenosine) from adenosine A1 receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor


(Rattus norvegicus)		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHA (Dihydroalprenolol) from beta-2 adrenergic receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(RAT)		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]-cis-flupenthixol from Dopamine receptor D1 in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Beta-1 adrenergic receptor


(Rattus norvegicus (Rat))		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]-DHA (Dihydroalprenolol) from beta-1 adrenergic receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]-haloperidol from Dopamine receptor D2 in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C/alpha-1D/alpha-1S


(Rattus norvegicus-RAT)		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]nitrendipine from L-type [Ca2+] channel of rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Alpha-1A/Alpha-1B/Alpha-1D adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]WB-4101 from alpha-1 adrenergic receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Alpha-2A adrenergic receptor [16-465]/Alpha-2B adrenergic receptor/Alpha-2C adrenergic receptor


(RAT-NEONATAL RAT-Rattus norvegicus (rat))		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]clonidine from alpha-2 adrenergic receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A/1B/1D/1F


(RAT-Rattus norvegicus (rat)-Rattus norvegicus (Rat...)		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB
MMDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]5-HT from serotonin-1 neurotransmitter receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Serotonin 2 (5-HT2) receptor


(RAT-Rattus norvegicus (Rat)-Rattus norvegicus (rat...)		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]spiroperidol from 5-hydroxytryptamine 2 receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1/M2/M3/M4/M5


(RAT)		BDBM50019968
PNG
(7-Ethyl-1,3,5-trimethyl-6,7-dihydro-1H-1,2,4,5a,8-...)
Show SMILES CCC1CN2C(=N1)c1c(N=C2C)c(C)nn1C |c:5,10|
Show InChI InChI=1S/C12H17N5/c1-5-9-6-17-8(3)13-10-7(2)15-16(4)11(10)12(17)14-9/h9H,5-6H2,1-4H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
PC cid
PC sid
UniChem

Patents
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Displacement of [3H]quinuclidinyl benzilate(QNB) from Muscarinic acetylcholine receptor in rat brain

J Med Chem 31: 454-61 (1988)


BindingDB Entry DOI: 10.7270/Q25T3JGG
More data for this
Ligand-Target Pair