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Compile Data Set for Download or QSAR

Found 444 hits with Last Name = 'garbaccio' and Initial = 'rm'   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50169690
PNG
(CHEMBL3806137)
Show SMILES [H][C@@]12CC[C@@]([H])(CN1C(=O)c1ccon1)N(C2)c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1 |r|
Show InChI InChI=1/C22H28N6O3/c1-22(2,3)13-28-17-7-8-18(23-19(17)25(4)21(28)30)26-11-15-6-5-14(26)12-27(15)20(29)16-9-10-31-24-16/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/s2
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540n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes


ACS Med Chem Lett 7: 312-7 (2016)


BindingDB Entry DOI: 10.7270/Q2W95C3K
More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM50145198
PNG
(CHEMBL3765778)
Show SMILES Cc1ccc(cc1-c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1)C(C)(C)O
Show InChI InChI=1S/C22H29N3O2/c1-14-8-9-15(22(5,6)27)12-16(14)17-10-11-18-19(23-17)24(7)20(26)25(18)13-21(2,3)4/h8-12,27H,13H2,1-7H3
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of 5-HT2B receptor (unknown origin)


Bioorg Med Chem Lett 26: 1260-4 (2016)


BindingDB Entry DOI: 10.7270/Q2NV9M4S
More data for this
Ligand-Target Pair
Platelet activating factor receptor


(Homo sapiens (Human))
BDBM50145198
PNG
(CHEMBL3765778)
Show SMILES Cc1ccc(cc1-c1ccc2n(CC(C)(C)C)c(=O)n(C)c2n1)C(C)(C)O
Show InChI InChI=1S/C22H29N3O2/c1-14-8-9-15(22(5,6)27)12-16(14)17-10-11-18-19(23-17)24(7)20(26)25(18)13-21(2,3)4/h8-12,27H,13H2,1-7H3
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2.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Positive allosteric modulation of platelet-activating factor receptor (unknown origin)


Bioorg Med Chem Lett 26: 1260-4 (2016)


BindingDB Entry DOI: 10.7270/Q2NV9M4S
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223460
PNG
(6-(3-aminopropyl)-4-(4-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(O)cc1
Show InChI InChI=1S/C25H22N4O2/c26-9-1-2-17-11-22-23(15-3-6-19(30)7-4-15)14-27-25(31)24(22)21-10-16(5-8-20(17)21)18-12-28-29-13-18/h3-8,10-14,30H,1-2,9,26H2,(H,27,31)(H,28,29)
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195211
PNG
(2-oxo-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-1...)
Show SMILES NC(=O)c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C24H24N4O2/c25-23(29)16-5-7-21-18(11-16)12-19(24(30)27-21)22-13-17-10-15(4-6-20(17)26-22)14-28-8-2-1-3-9-28/h4-7,10-13,26H,1-3,8-9,14H2,(H2,25,29)(H,27,30)
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n/an/a 0.340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220966
PNG
(1-[(3R,3aR)-8-fluoro-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H28FN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223478
PNG
(6-(2-aminoethyl)-9-(1H-pyrrol-2-yl)benzo[h]isoquin...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc[nH]1
Show InChI InChI=1S/C19H17N3O/c20-7-5-12-10-14-6-9-22-19(23)18(14)16-11-13(3-4-15(12)16)17-2-1-8-21-17/h1-4,6,8-11,21H,5,7,20H2,(H,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220958
PNG
(1-[(3R,3aR)-3-(3-amino-propyl)-8-fluoro-3-phenyl-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN)c1ccccc1 |t:3|
Show InChI InChI=1S/C21H22FN3O2/c1-14(26)20-21(10-5-11-23,15-6-3-2-4-7-15)19-13-27-18-9-8-16(22)12-17(18)25(19)24-20/h2-4,6-9,12,19H,5,10-11,13,23H2,1H3/t19-,21+/m0/s1
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n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223480
PNG
(6-(2-aminoethyl)-9-(4-(morpholinomethyl)phenyl)ben...)
Show SMILES NCCc1cc2cc[nH]c(=O)c2c2cc(ccc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C26H27N3O2/c27-9-7-21-15-22-8-10-28-26(30)25(22)24-16-20(5-6-23(21)24)19-3-1-18(2-4-19)17-29-11-13-31-14-12-29/h1-6,8,10,15-16H,7,9,11-14,17,27H2,(H,28,30)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195197
PNG
(6-(isothiazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cnsc1
Show InChI InChI=1S/C26H24N4OS/c31-26-22(12-20-11-18(5-7-24(20)29-26)21-14-27-32-16-21)25-13-19-10-17(4-6-23(19)28-25)15-30-8-2-1-3-9-30/h4-7,10-14,16,28H,1-3,8-9,15H2,(H,29,31)
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n/an/a 0.640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195213
PNG
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-p...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
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n/an/a 0.650n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195198
PNG
(3-(5-((4-(aminomethyl)piperidin-1-yl)methyl)-1H-in...)
Show SMILES NCC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)C(N)=O)CC1
Show InChI InChI=1S/C25H27N5O2/c26-13-15-5-7-30(8-6-15)14-16-1-3-21-18(9-16)12-23(28-21)20-11-19-10-17(24(27)31)2-4-22(19)29-25(20)32/h1-4,9-12,15,28H,5-8,13-14,26H2,(H2,27,31)(H,29,32)
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195200
PNG
(3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-1...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCCCC3)ccc2[nH]1)-n1ccnn1
Show InChI InChI=1S/C25H24N6O/c32-25-21(14-19-13-20(5-7-23(19)28-25)31-11-8-26-29-31)24-15-18-12-17(4-6-22(18)27-24)16-30-9-2-1-3-10-30/h4-8,11-15,27H,1-3,9-10,16H2,(H,28,32)
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n/an/a 0.740n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223454
PNG
(6-(3-aminopropyl)-4-(2-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1Cl
Show InChI InChI=1S/C25H21ClN4O/c26-23-6-2-1-5-19(23)22-14-28-25(31)24-20-10-15(17-12-29-30-13-17)7-8-18(20)16(4-3-9-27)11-21(22)24/h1-2,5-8,10-14H,3-4,9,27H2,(H,28,31)(H,29,30)
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220324
PNG
(1-((R)-5-((S)-3-amino-2-fluoropropyl)-3-(2,5-diflu...)
Show SMILES CC(=O)N1N=C(C[C@@]1(C[C@H](F)CN)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C20H20F3N3O/c1-13(27)26-20(10-16(22)12-24,14-5-3-2-4-6-14)11-19(25-26)17-9-15(21)7-8-18(17)23/h2-9,16H,10-12,24H2,1H3/t16-,20-/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195218
PNG
(3-(5-(morpholinomethyl)-1H-indol-2-yl)-6-(1H-pyraz...)
Show SMILES O=c1[nH]c2ccc(cc2cc1-c1cc2cc(CN3CCOCC3)ccc2[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C25H23N5O2/c31-25-21(11-19-10-17(2-4-23(19)29-25)20-13-26-27-14-20)24-12-18-9-16(1-3-22(18)28-24)15-30-5-7-32-8-6-30/h1-4,9-14,28H,5-8,15H2,(H,26,27)(H,29,31)
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n/an/a 0.830n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220964
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CN1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CCC1=O |c:22|
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(20-7-4-3-5-8-20,12-6-13-31-14-11-25(34)30(2)15-16-31)24-18-35-23-10-9-21(28)17-22(23)32(24)29-26/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,27+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220326
PNG
((S)-1-(5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C20H21F2N3O/c1-14(26)25-20(10-5-11-23,15-6-3-2-4-7-15)13-19(24-25)17-12-16(21)8-9-18(17)22/h2-4,6-9,12H,5,10-11,13,23H2,1H3/t20-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220970
PNG
(1-[(3R,3aR)-8-methyl-3-(3-morpholin-4-yl-propyl)-3...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(C)cc23)[C@@]1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C26H31N3O3/c1-19-9-10-23-22(17-19)29-24(18-32-23)26(25(27-29)20(2)30,21-7-4-3-5-8-21)11-6-12-28-13-15-31-16-14-28/h3-5,7-10,17,24H,6,11-16,18H2,1-2H3/t24-,26+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220969
PNG
(1-{(3R,3aR)-3-[3-(4-acetyl-piperazin-1-yl)-propyl]...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(Cl)cc4N3N=C2C(C)=O)c2ccccc2)CC1 |c:24|
Show InChI InChI=1S/C27H31ClN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195216
PNG
(3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-y...)
Show SMILES FC1CCN(Cc2ccc3[nH]c(cc3c2)-c2cc3cc(ccc3[nH]c2=O)-c2cn[nH]c2)CC1
Show InChI InChI=1S/C26H24FN5O/c27-21-5-7-32(8-6-21)15-16-1-3-23-18(9-16)12-25(30-23)22-11-19-10-17(20-13-28-29-14-20)2-4-24(19)31-26(22)33/h1-4,9-14,21,30H,5-8,15H2,(H,28,29)(H,31,33)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223484
PNG
(6-(3-aminopropyl)-4-(3-hydroxyphenyl)-9-(1H-pyrazo...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1cccc(O)c1
Show InChI InChI=1S/C25H22N4O2/c26-8-2-4-17-11-22-23(16-3-1-5-19(30)9-16)14-27-25(31)24(22)21-10-15(6-7-20(17)21)18-12-28-29-13-18/h1,3,5-7,9-14,30H,2,4,8,26H2,(H,27,31)(H,28,29)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220332
PNG
(1-((S)-5-(3-(2-aza-bicyclo[2.2.1]heptan-2-yl)propy...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC2CCC1C2)c1ccccc1)c1cc(F)ccc1F |c:4,TLB:10:11:17:14.15|
Show InChI InChI=1S/C26H29F2N3O/c1-18(32)31-26(20-6-3-2-4-7-20,12-5-13-30-17-19-8-10-22(30)14-19)16-25(29-31)23-15-21(27)9-11-24(23)28/h2-4,6-7,9,11,15,19,22H,5,8,10,12-14,16-17H2,1H3/t19?,22?,26-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220320
PNG
(1-((S)-3-(2,5-difluorophenyl)-5-(3-((S)-3-fluoropy...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC[C@H](F)C1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C24H26F3N3O/c1-17(31)30-24(18-6-3-2-4-7-18,11-5-12-29-13-10-20(26)16-29)15-23(28-30)21-14-19(25)8-9-22(21)27/h2-4,6-9,14,20H,5,10-13,15-16H2,1H3/t20-,24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220331
PNG
(1-((S)-5-(3-((1R,4R)-5-oxa-2-aza-bicyclo[2.2.1]hep...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1C[C@H]2C[C@@H]1CO2)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C25H27F2N3O2/c1-17(31)30-25(18-6-3-2-4-7-18,10-5-11-29-15-21-13-20(29)16-32-21)14-24(28-30)22-12-19(26)8-9-23(22)27/h2-4,6-9,12,20-21H,5,10-11,13-16H2,1H3/t20-,21-,25+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220967
PNG
(1-[(3R,3aR)-8-chloro-3-(3-dimethylamino-propyl)-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(Cl)cc3N2N=C1C(C)=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C23H26ClN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50195209
PNG
(6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylm...)
Show SMILES Cn1cc(cn1)-c1ccc2[nH]c(=O)c(cc2c1)-c1cc2cc(CN3CCCCC3)ccc2[nH]1
Show InChI InChI=1S/C27H27N5O/c1-31-17-22(15-28-31)19-6-8-25-21(12-19)13-23(27(33)30-25)26-14-20-11-18(5-7-24(20)29-26)16-32-9-3-2-4-10-32/h5-8,11-15,17,29H,2-4,9-10,16H2,1H3,(H,30,33)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CHEK1


Bioorg Med Chem Lett 16: 5907-12 (2006)


Article DOI: 10.1016/j.bmcl.2006.08.053
BindingDB Entry DOI: 10.7270/Q27H1J73
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50220886
PNG
(5-(3-aminopropyl)-7,8-dicyclohexyl-3-methyl-2H-pyr...)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1cc(C3CCCCC3)c(cc21)C1CCCCC1
Show InChI InChI=1S/C26H36N4O/c1-17-24-25(29-28-17)22-15-20(18-9-4-2-5-10-18)21(19-11-6-3-7-12-19)16-23(22)30(26(24)31)14-8-13-27/h15-16,18-19H,2-14,27H2,1H3,(H,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay


Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223475
PNG
(6-(3-aminopropyl)-4-(2,4-dichlorophenyl)-9-(1H-pyr...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C25H20Cl2N4O/c26-17-4-6-19(23(27)10-17)22-13-29-25(32)24-20-8-14(16-11-30-31-12-16)3-5-18(20)15(2-1-7-28)9-21(22)24/h3-6,8-13H,1-2,7,28H2,(H,29,32)(H,30,31)
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223473
PNG
(6-(3-aminopropyl)-4-(4-chlorophenyl)-9-(1H-pyrazol...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H21ClN4O/c26-19-6-3-15(4-7-19)23-14-28-25(31)24-21-10-16(18-12-29-30-13-18)5-8-20(21)17(2-1-9-27)11-22(23)24/h3-8,10-14H,1-2,9,27H2,(H,28,31)(H,29,30)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM92404
PNG
(CHEMBL250843 | PDK1 inhibitor, 5)
Show SMILES Cc1[nH]nc2c1c(=O)n(CCCN)c1ccc(Cl)cc21
Show InChI InChI=1S/C14H15ClN4O/c1-8-12-13(18-17-8)10-7-9(15)3-4-11(10)19(14(12)20)6-2-5-16/h3-4,7H,2,5-6,16H2,1H3,(H,17,18)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Chk1 by fluorescence assay


Bioorg Med Chem Lett 17: 5989-94 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.051
BindingDB Entry DOI: 10.7270/Q2K93775
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181138
PNG
((S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9|
Show InChI InChI=1S/C21H22F2N2O2/c1-12(2)20(24)21(27)25-11-14(17-10-15(22)6-7-18(17)23)9-19(25)13-4-3-5-16(26)8-13/h3-10,12,19-20,26H,11,24H2,1-2H3/t19-,20-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50181137
PNG
((S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphen...)
Show SMILES CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C22H23F2NO3/c1-22(2,3)20(27)21(28)25-12-14(17-11-15(23)7-8-18(17)24)10-19(25)13-5-4-6-16(26)9-13/h4-11,19-20,26-27H,12H2,1-3H3/t19-,20+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220321
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-phenyl-5-(3-(pyrro...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCCC1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C24H27F2N3O/c1-18(30)29-24(19-8-3-2-4-9-19,12-7-15-28-13-5-6-14-28)17-23(27-29)21-16-20(25)10-11-22(21)26/h2-4,8-11,16H,5-7,12-15,17H2,1H3/t24-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50018507
PNG
(CHEMBL3290657)
Show SMILES Nc1ncc(F)c2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H13FN4O2/c12-5-3-14-11(13)8-9(5)16(4-15-8)6-1-2-7(17)10(6)18/h3-4,6-7,10,17-18H,1-2H2,(H2,13,14)/t6-,7-,10+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220330
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-(3-(dimethylamino)...)
Show SMILES CN(C)CCC[C@]1(CC(=NN1C(C)=O)c1cc(F)ccc1F)c1ccccc1 |c:8|
Show InChI InChI=1S/C22H25F2N3O/c1-16(28)27-22(12-7-13-26(2)3,17-8-5-4-6-9-17)15-21(25-27)19-14-18(23)10-11-20(19)24/h4-6,8-11,14H,7,12-13,15H2,1-3H3/t22-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50018501
PNG
(CHEMBL3290650)
Show SMILES Nc1nccn2c(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C11H14N4O2/c12-10-11-14-5-7(15(11)4-3-13-10)6-1-2-8(16)9(6)17/h3-6,8-9,16-17H,1-2H2,(H2,12,13)/t6-,8+,9-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220963
PNG
(1-[3-((3R,3aR)-2-acetyl-8-fluoro-3-phenyl-3a,4-dih...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(F)cc23)[C@@]1(CCCN1CCNC(=O)CC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C26H29FN4O3/c1-18(32)25-26(19-6-3-2-4-7-19,11-5-13-30-14-10-24(33)28-12-15-30)23-17-34-22-9-8-20(27)16-21(22)31(23)29-25/h2-4,6-9,16,23H,5,10-15,17H2,1H3,(H,28,33)/t23-,26+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006222
PNG
((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13|
Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
Adenosylhomocysteinase


(Homo sapiens (Human))
BDBM50006218
PNG
((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O
Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine after 48 hrs by HPLC analysis


Bioorg Med Chem Lett 24: 2737-40 (2014)


Article DOI: 10.1016/j.bmcl.2014.04.034
BindingDB Entry DOI: 10.7270/Q2VM4DTT
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM24104
PNG
(1-[(5R,6R)-5-[3-(4-acetylpiperazin-1-yl)propyl]-12...)
Show SMILES CC(=O)N1CCN(CCC[C@]2([C@@H]3COc4ccc(F)cc4N3N=C2C(C)=O)c2ccccc2)CC1 |r,c:24|
Show InChI InChI=1S/C27H31FN4O3/c1-19(33)26-27(21-7-4-3-5-8-21,11-6-12-30-13-15-31(16-14-30)20(2)34)25-18-35-24-10-9-22(28)17-23(24)32(25)29-26/h3-5,7-10,17,25H,6,11-16,18H2,1-2H3/t25-,27+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220960
PNG
(1-[(3R,3aR)-3-(3-dimethylamino-propyl)-8-fluoro-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(F)cc3N2N=C1C(C)=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C23H26FN3O2/c1-16(28)22-23(12-7-13-26(2)3,17-8-5-4-6-9-17)21-15-29-20-11-10-18(24)14-19(20)27(21)25-22/h4-6,8-11,14,21H,7,12-13,15H2,1-3H3/t21-,23+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220957
PNG
(1-[(3R,3aR)-3-(3-dimethylamino-propyl)-8-methyl-3-...)
Show SMILES CN(C)CCC[C@]1([C@@H]2COc3ccc(C)cc3N2N=C1C(C)=O)c1ccccc1 |c:20|
Show InChI InChI=1S/C24H29N3O2/c1-17-11-12-21-20(15-17)27-22(16-29-21)24(13-8-14-26(3)4,23(25-27)18(2)28)19-9-6-5-7-10-19/h5-7,9-12,15,22H,8,13-14,16H2,1-4H3/t22-,24+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220959
PNG
(1-[(R)-8-chloro-3-(3-morpholin-4-yl-propyl)-3-phen...)
Show SMILES CC(=O)C1=NN2[C@@H](COc3ccc(Cl)cc23)C1(CCCN1CCOCC1)c1ccccc1 |t:3|
Show InChI InChI=1S/C25H28ClN3O3/c1-18(30)24-25(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)23-17-32-22-9-8-20(26)16-21(22)29(23)27-24/h2-4,6-9,16,23H,5,10-15,17H2,1H3/t23-,25?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of kinesin spindle protein


Bioorg Med Chem Lett 17: 5671-6 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.067
BindingDB Entry DOI: 10.7270/Q261101N
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220322
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-(3-morpholinopropy...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CCOCC1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C24H27F2N3O2/c1-18(30)29-24(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)17-23(27-29)21-16-20(25)8-9-22(21)26/h2-4,6-9,16H,5,10-15,17H2,1H3/t24-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220323
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-(3-(3-fluoroazetid...)
Show SMILES CC(=O)N1N=C(C[C@@]1(CCCN1CC(F)C1)c1ccccc1)c1cc(F)ccc1F |c:4|
Show InChI InChI=1S/C23H24F3N3O/c1-16(30)29-23(17-6-3-2-4-7-17,10-5-11-28-14-19(25)15-28)13-22(27-29)20-12-18(24)8-9-21(20)26/h2-4,6-9,12,19H,5,10-11,13-15H2,1H3/t23-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F |r,c:6|
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50220329
PNG
((S)-1-(3-(2,5-difluorophenyl)-5-(3-((2-methoxyethy...)
Show SMILES COCCN(C)CCC[C@]1(CC(=NN1C(C)=O)c1cc(F)ccc1F)c1ccccc1 |c:11|
Show InChI InChI=1S/C24H29F2N3O2/c1-18(30)29-24(19-8-5-4-6-9-19,12-7-13-28(2)14-15-31-3)17-23(27-29)21-16-20(25)10-11-22(21)26/h4-6,8-11,16H,7,12-15,17H2,1-3H3/t24-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 17: 5390-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.046
BindingDB Entry DOI: 10.7270/Q2RX9BSM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50223470
PNG
(6-(3-aminopropyl)-4-phenyl-9-(1H-pyrazol-4-yl)benz...)
Show SMILES NCCCc1cc2c(c[nH]c(=O)c2c2cc(ccc12)-c1cn[nH]c1)-c1ccccc1
Show InChI InChI=1S/C25H22N4O/c26-10-4-7-18-12-22-23(16-5-2-1-3-6-16)15-27-25(30)24(22)21-11-17(8-9-20(18)21)19-13-28-29-14-19/h1-3,5-6,8-9,11-15H,4,7,10,26H2,(H,27,30)(H,28,29)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Chk1 expressed in baculovirus by time-resolved fluorescence assay


Bioorg Med Chem Lett 17: 6280-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.007
BindingDB Entry DOI: 10.7270/Q2W958ZJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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