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4 similar compounds to monomer 50220156

Compile data set for download or QSAR
Wt: 474.9
BDBM50198306
Wt: 595.9
BDBM50198311
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Wt: 517.0
BDBM50382559
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Wt: 517.0
BDBM50431891
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50198306,50198311,50382559,50431891   
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-like protein 1


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia col...


J Med Chem 56: 1878-93 (2013)


Article DOI: 10.1021/jm3014597
BindingDB Entry DOI: 10.7270/Q20866NN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction...


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50198311
PNG
((R)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquina...)
Show SMILES CC[C@@H](N(CCCN(C)C)C(=O)c1ccc(Br)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3/t27-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins


Bioorg Med Chem 18: 8035-43 (2010)


Article DOI: 10.1016/j.bmc.2010.09.020
BindingDB Entry DOI: 10.7270/Q2BZ668Q
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50198311
PNG
((R)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquina...)
Show SMILES CC[C@@H](N(CCCN(C)C)C(=O)c1ccc(Br)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3/t27-/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human purified recombinant aurora-A kinase


Bioorg Med Chem 18: 8035-43 (2010)


Article DOI: 10.1016/j.bmc.2010.09.020
BindingDB Entry DOI: 10.7270/Q2BZ668Q
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50198311
PNG
((R)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquina...)
Show SMILES CC[C@@H](N(CCCN(C)C)C(=O)c1ccc(Br)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3/t27-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis


Bioorg Med Chem 19: 5612-27 (2011)


Article DOI: 10.1016/j.bmc.2011.07.029
BindingDB Entry DOI: 10.7270/Q2B858HD
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50198306
PNG
(CHEMBL254192 | N-(3-aminopropyl)-N-((3-benzyl-7-ch...)
Show SMILES Cc1ccc(cc1)C(=O)N(CCCN)Cc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C27H27ClN4O2/c1-19-8-10-21(11-9-19)26(33)31(15-5-14-29)18-25-30-24-16-22(28)12-13-23(24)27(34)32(25)17-20-6-3-2-4-7-20/h2-4,6-13,16H,5,14-15,17-18,29H2,1H3
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n/an/a 280n/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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50198311
PNG
((R)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquina...)
Show SMILES CC[C@@H](N(CCCN(C)C)C(=O)c1ccc(Br)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3/t27-/m1/s1
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n/an/a 12n/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
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50431891
PNG
(CHEMBL2347651)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of Eg5 (unknown origin)


Eur J Med Chem 62: 614-31 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.031
BindingDB Entry DOI: 10.7270/Q2KH0PP9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 4.81E+3n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 2.43E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50198311
PNG
((R)-N-(1-(3-benzyl-7-chloro-4-oxo-3,4-dihydroquina...)
Show SMILES CC[C@@H](N(CCCN(C)C)C(=O)c1ccc(Br)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32BrClN4O2/c1-4-27(35(18-8-17-34(2)3)29(37)22-11-13-23(31)14-12-22)28-33-26-19-24(32)15-16-25(26)30(38)36(28)20-21-9-6-5-7-10-21/h5-7,9-16,19,27H,4,8,17-18,20H2,1-3H3/t27-/m1/s1
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n/an/a 49n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry


Bioorg Med Chem 18: 4167-77 (2010)


Article DOI: 10.1016/j.bmc.2010.05.024
BindingDB Entry DOI: 10.7270/Q2BK1CJP
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 1004-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00221
BindingDB Entry DOI: 10.7270/Q2WM1G76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)