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BDBM24127 (4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3,4-tetrahydroisoquinoline-2-carboxamide::CHEMBL205786::tetrahydroisoquinoline (THIQ), 32a

SMILES: CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1

InChI Key: InChIKey=HPVCRUIDFODATB-LJQANCHMSA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 24127   
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
Kinesin Spindle Protein Eg5


(Homo sapiens)
BDBM24127
PNG
((4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3...)
Show SMILES CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
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Article
PubMed
n/an/a 104n/an/an/an/a7.023



Bristol-Myers Squibb Company



Assay Description
ATPase assays with Eg5 motor domain protein were performed using Kinase-Glo Luminescent Kit as described by the manufacturer (Promega).


Bioorg Med Chem Lett 16: 2095-100 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.056
BindingDB Entry DOI: 10.7270/Q2VM49KF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM24127
PNG
((4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3...)
Show SMILES CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
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Article
PubMed
n/an/a 104n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM24127
PNG
((4R)-4-(3-hydroxyphenyl)-N,N,7,8-tetramethyl-1,2,3...)
Show SMILES CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c2ccc(C)c(C)c2C1
Show InChI InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
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PC sid
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DrugBank
MMDB
PDB
Article
PubMed
n/an/a 306n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)