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Compile Data Set for Download or QSAR

Found 253 hits with Last Name = 'wickramasinghe' and Initial = 'd'   
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
Smoothened homolog


(Mus musculus)
BDBM50320369
PNG
((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001577
PNG
(CHEMBL3237712)
Show SMILES COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC(CC1)N(C)C |r,wU:17.17,wD:20.21,(.78,-65.37,;2.1,-66.15,;3.44,-65.38,;3.44,-63.83,;4.77,-63.06,;4.76,-61.52,;6.09,-60.75,;6.08,-59.22,;7.4,-58.44,;8.75,-59.21,;10.22,-58.73,;10.84,-57.33,;12.37,-57.17,;13.28,-58.42,;12.65,-59.83,;11.12,-59.98,;10.21,-61.23,;10.69,-62.7,;12.2,-63.02,;12.67,-64.49,;11.63,-65.63,;12.1,-67.1,;10.13,-65.3,;9.66,-63.84,;8.74,-60.75,;7.42,-61.52,;6.1,-63.83,;6.11,-65.38,;4.77,-66.15,;4.77,-67.69,;3.43,-68.46,;3.43,-69.99,;4.76,-70.76,;6.09,-70,;6.1,-68.45,;4.75,-72.3,;3.41,-73.07,;6.08,-73.08,)|
Show InChI InChI=1S/C29H38N8O/c1-19-5-7-21(8-6-19)37-25-18-30-14-11-22(25)23-17-31-29(34-27(23)37)33-26-10-9-24(28(32-26)38-4)36-15-12-20(13-16-36)35(2)3/h9-11,14,17-21H,5-8,12-13,15-16H2,1-4H3,(H,31,32,33,34)/t19-,21-
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n/an/a 0.200n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001541
PNG
(CHEMBL3237706)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nc3)N3CCNCC3)nc12 |r,wU:4.7,wD:1.0,(34.74,-35.4,;34.27,-33.94,;35.31,-32.8,;34.84,-31.33,;33.33,-31.01,;32.3,-32.15,;32.77,-33.61,;32.86,-29.55,;33.77,-28.3,;35.3,-28.14,;35.93,-26.73,;35.02,-25.48,;33.49,-25.65,;32.87,-27.05,;31.4,-27.52,;30.05,-26.75,;28.73,-27.53,;28.74,-29.06,;27.41,-29.84,;27.41,-31.38,;28.74,-32.13,;28.75,-33.66,;27.42,-34.45,;26.08,-33.68,;26.08,-32.14,;27.42,-35.99,;26.09,-36.76,;26.1,-38.29,;27.43,-39.06,;28.76,-38.29,;28.76,-36.74,;30.07,-29.83,;31.39,-29.07,)|
Show InChI InChI=1S/C25H30N8/c1-17-2-5-19(6-3-17)33-22-16-27-9-8-20(22)21-15-29-25(31-24(21)33)30-18-4-7-23(28-14-18)32-12-10-26-11-13-32/h4,7-9,14-17,19,26H,2-3,5-6,10-13H2,1H3,(H,29,30,31)/t17-,19-
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n/an/a 0.300n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320340
PNG
((R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(C)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (Human))
BDBM50179795
PNG
(CHEMBL382690 | PVKRRL-(3-Cl)F-NH2)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1cccc(Cl)c1)-[#6](-[#7])=O
Show InChI InChI=1S/C43H74ClN15O7/c1-24(2)21-33(40(65)57-32(35(46)60)23-26-11-7-12-27(44)22-26)58-39(64)31(16-10-20-53-43(49)50)55-38(63)30(15-9-19-52-42(47)48)54-37(62)29(13-5-6-17-45)56-41(66)34(25(3)4)59-36(61)28-14-8-18-51-28/h7,11-12,22,24-25,28-34,51H,5-6,8-10,13-21,23,45H2,1-4H3,(H2,46,60)(H,54,62)(H,55,63)(H,56,66)(H,57,65)(H,58,64)(H,59,61)(H4,47,48,52)(H4,49,50,53)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK2/CyclinA


Bioorg Med Chem Lett 16: 1716-20 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.004
BindingDB Entry DOI: 10.7270/Q2DV1JG7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001576
PNG
(CHEMBL3237711)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(CC4)N(C)C)c(F)n3)nc12 |r,wU:4.7,wD:1.0,(48.6,-50.76,;48.13,-49.29,;49.17,-48.15,;48.7,-46.68,;47.19,-46.36,;46.16,-47.5,;46.63,-48.96,;46.72,-44.9,;47.63,-43.65,;49.16,-43.49,;49.79,-42.08,;48.88,-40.83,;47.35,-40.99,;46.73,-42.4,;45.26,-42.87,;43.91,-42.1,;42.58,-42.88,;42.6,-44.41,;41.27,-45.19,;41.25,-46.72,;42.56,-47.49,;42.55,-49.02,;41.22,-49.78,;41.2,-51.31,;39.86,-52.07,;39.84,-53.6,;41.17,-54.39,;42.51,-53.63,;42.53,-52.09,;41.15,-55.93,;39.8,-56.68,;42.47,-56.72,;39.9,-49,;38.55,-49.76,;39.91,-47.47,;43.93,-45.18,;45.25,-44.42,)|
Show InChI InChI=1S/C28H35FN8/c1-18-4-6-20(7-5-18)37-24-17-30-13-10-21(24)22-16-31-28(34-27(22)37)33-25-9-8-23(26(29)32-25)36-14-11-19(12-15-36)35(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,31,32,33,34)/t18-,20-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001583
PNG
(CHEMBL3237718)
Show SMILES COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC2(CCC(=O)N2)CC1 |r,wU:17.17,wD:20.21,(36.2,-55.73,;37.53,-56.52,;38.87,-55.76,;38.89,-54.23,;40.23,-53.48,;40.24,-51.95,;41.57,-51.18,;41.56,-49.64,;42.89,-48.87,;44.23,-49.63,;45.7,-49.16,;46.33,-47.76,;47.86,-47.59,;48.77,-48.84,;48.14,-50.25,;46.6,-50.41,;45.7,-51.66,;46.17,-53.12,;47.67,-53.44,;48.14,-54.91,;47.11,-56.05,;47.58,-57.52,;45.6,-55.72,;45.13,-54.26,;44.23,-51.18,;42.9,-51.95,;41.54,-54.25,;41.53,-55.78,;40.19,-56.54,;40.18,-58.07,;38.84,-58.83,;38.82,-60.36,;40.14,-61.15,;38.9,-62.06,;39.37,-63.52,;40.91,-63.52,;41.82,-64.77,;41.39,-62.06,;41.49,-60.4,;41.51,-58.85,)|
Show InChI InChI=1S/C30H36N8O2/c1-19-3-5-20(6-4-19)38-24-18-31-14-10-21(24)22-17-32-29(35-27(22)38)34-25-8-7-23(28(33-25)40-2)37-15-12-30(13-16-37)11-9-26(39)36-30/h7-8,10,14,17-20H,3-6,9,11-13,15-16H2,1-2H3,(H,36,39)(H,32,33,34,35)/t19-,20-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320341
PNG
((R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methy...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H23ClN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50323147
PNG
((R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyri...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccncc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001576
PNG
(CHEMBL3237711)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(N4CCC(CC4)N(C)C)c(F)n3)nc12 |r,wU:4.7,wD:1.0,(48.6,-50.76,;48.13,-49.29,;49.17,-48.15,;48.7,-46.68,;47.19,-46.36,;46.16,-47.5,;46.63,-48.96,;46.72,-44.9,;47.63,-43.65,;49.16,-43.49,;49.79,-42.08,;48.88,-40.83,;47.35,-40.99,;46.73,-42.4,;45.26,-42.87,;43.91,-42.1,;42.58,-42.88,;42.6,-44.41,;41.27,-45.19,;41.25,-46.72,;42.56,-47.49,;42.55,-49.02,;41.22,-49.78,;41.2,-51.31,;39.86,-52.07,;39.84,-53.6,;41.17,-54.39,;42.51,-53.63,;42.53,-52.09,;41.15,-55.93,;39.8,-56.68,;42.47,-56.72,;39.9,-49,;38.55,-49.76,;39.91,-47.47,;43.93,-45.18,;45.25,-44.42,)|
Show InChI InChI=1S/C28H35FN8/c1-18-4-6-20(7-5-18)37-24-17-30-13-10-21(24)22-16-31-28(34-27(22)37)33-25-9-8-23(26(29)32-25)36-14-11-19(12-15-36)35(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,31,32,33,34)/t18-,20-
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n/an/a 1n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001543
PNG
(CHEMBL3237708)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCC(N)CC3)nc12 |r,wU:4.7,wD:1.0,(11.29,-49.99,;10.82,-48.52,;11.85,-47.38,;11.38,-45.91,;9.88,-45.59,;8.84,-46.74,;9.31,-48.2,;9.41,-44.13,;10.31,-42.88,;11.84,-42.73,;12.48,-41.32,;11.56,-40.07,;10.04,-40.23,;9.41,-41.63,;7.94,-42.1,;6.6,-41.34,;5.27,-42.12,;5.28,-43.65,;3.95,-44.42,;3.96,-45.96,;5.29,-46.72,;5.3,-48.25,;3.96,-49.03,;2.63,-48.27,;2.62,-46.73,;3.97,-50.58,;2.64,-51.35,;2.64,-52.89,;3.98,-53.66,;3.98,-55.2,;5.31,-52.88,;5.31,-51.34,;6.62,-44.42,;7.94,-43.65,)|
Show InChI InChI=1S/C26H32N8/c1-17-2-4-19(5-3-17)34-23-16-28-11-8-21(23)22-15-30-26(32-25(22)34)31-24-7-6-20(14-29-24)33-12-9-18(27)10-13-33/h6-8,11,14-19H,2-5,9-10,12-13,27H2,1H3,(H,29,30,31,32)/t17-,19-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM112464
PNG
(US8623885, 5)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc4CN(CCc4n3)C(=O)CO)nc12 |r,wU:4.7,wD:1.0,(4.13,-3.21,;3.73,-1.73,;4.82,-.64,;4.42,.85,;2.93,1.25,;1.84,.16,;2.24,-1.33,;2.53,2.74,;3.44,3.98,;4.97,4.14,;5.6,5.55,;4.69,6.8,;3.16,6.64,;2.53,5.23,;1.07,4.75,;-.26,5.52,;-1.6,4.75,;-1.6,3.21,;-2.93,2.44,;-2.93,.9,;-1.6,.13,;-1.6,-1.41,;-2.93,-2.18,;-2.93,-3.72,;-4.26,-4.49,;-5.6,-3.72,;-5.6,-2.18,;-4.26,-1.41,;-4.26,.13,;-4.26,-6.03,;-5.6,-6.8,;-2.93,-6.8,;-1.6,-6.03,;-.26,2.44,;1.07,3.21,)|
Show InChI InChI=1S/C26H29N7O2/c1-16-2-5-18(6-3-16)33-22-13-27-10-8-19(22)20-12-28-26(31-25(20)33)30-23-7-4-17-14-32(24(35)15-34)11-9-21(17)29-23/h4,7-8,10,12-13,16,18,34H,2-3,5-6,9,11,14-15H2,1H3,(H,28,29,30,31)/t16-,18-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001537
PNG
(CHEMBL3237702 | US8841312, 55)
Show SMILES CC1CCC(CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12 |(35.98,-56.71,;35.51,-55.25,;34.01,-54.92,;33.54,-53.46,;34.57,-52.32,;36.08,-52.63,;36.55,-54.1,;34.1,-50.85,;35.01,-49.6,;36.54,-49.45,;37.17,-48.04,;36.26,-46.79,;34.73,-46.95,;34.11,-48.35,;32.64,-48.83,;31.29,-48.06,;29.97,-48.84,;29.98,-50.37,;28.65,-51.14,;28.65,-52.68,;29.99,-53.45,;29.99,-55,;28.66,-55.77,;27.32,-55,;27.33,-53.45,;28.66,-57.31,;27.32,-58.08,;27.31,-59.61,;28.64,-60.38,;29.98,-59.62,;29.99,-58.07,;31.31,-51.14,;32.63,-50.37,)|
Show InChI InChI=1S/C25H30N8/c1-17-2-4-18(5-3-17)33-22-16-27-9-8-20(22)21-15-29-25(31-24(21)33)30-23-7-6-19(14-28-23)32-12-10-26-11-13-32/h6-9,14-18,26H,2-5,10-13H2,1H3,(H,28,29,30,31)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323147
PNG
((R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyri...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccncc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001539
PNG
(CHEMBL3237704 | US8841312, 204)
Show SMILES CC1(C)CCC(CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C26H32N8/c1-26(2)8-5-18(6-9-26)34-22-17-28-10-7-20(22)21-16-30-25(32-24(21)34)31-23-4-3-19(15-29-23)33-13-11-27-12-14-33/h3-4,7,10,15-18,27H,5-6,8-9,11-14H2,1-2H3,(H,29,30,31,32)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001544
PNG
(CHEMBL3237709)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCC(CC3)N(C)C)nc12 |r,wU:4.7,wD:1.0,(23.53,-50.28,;23.06,-48.82,;24.09,-47.68,;23.62,-46.2,;22.12,-45.89,;21.08,-47.03,;21.55,-48.49,;21.65,-44.42,;22.55,-43.17,;24.08,-43.02,;24.72,-41.61,;23.8,-40.36,;22.28,-40.52,;21.65,-41.92,;20.18,-42.4,;18.83,-41.63,;17.51,-42.41,;17.52,-43.94,;16.19,-44.71,;16.17,-46.25,;17.49,-47.02,;17.48,-48.55,;16.14,-49.31,;14.82,-48.53,;14.84,-47,;16.13,-50.84,;14.78,-51.59,;14.77,-53.13,;16.09,-53.92,;17.43,-53.16,;17.45,-51.62,;16.07,-55.46,;14.73,-56.21,;17.4,-56.24,;18.85,-44.71,;20.18,-43.94,)|
Show InChI InChI=1S/C28H36N8/c1-19-4-6-21(7-5-19)36-25-18-29-13-10-23(25)24-17-31-28(33-27(24)36)32-26-9-8-22(16-30-26)35-14-11-20(12-15-35)34(2)3/h8-10,13,16-21H,4-7,11-12,14-15H2,1-3H3,(H,30,31,32,33)/t19-,21-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001543
PNG
(CHEMBL3237708)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCC(N)CC3)nc12 |r,wU:4.7,wD:1.0,(11.29,-49.99,;10.82,-48.52,;11.85,-47.38,;11.38,-45.91,;9.88,-45.59,;8.84,-46.74,;9.31,-48.2,;9.41,-44.13,;10.31,-42.88,;11.84,-42.73,;12.48,-41.32,;11.56,-40.07,;10.04,-40.23,;9.41,-41.63,;7.94,-42.1,;6.6,-41.34,;5.27,-42.12,;5.28,-43.65,;3.95,-44.42,;3.96,-45.96,;5.29,-46.72,;5.3,-48.25,;3.96,-49.03,;2.63,-48.27,;2.62,-46.73,;3.97,-50.58,;2.64,-51.35,;2.64,-52.89,;3.98,-53.66,;3.98,-55.2,;5.31,-52.88,;5.31,-51.34,;6.62,-44.42,;7.94,-43.65,)|
Show InChI InChI=1S/C26H32N8/c1-17-2-4-19(5-3-17)34-23-16-28-11-8-21(23)22-15-30-26(32-25(22)34)31-24-7-6-20(14-29-24)33-12-9-18(27)10-13-33/h6-8,11,14-19H,2-5,9-10,12-13,27H2,1H3,(H,29,30,31,32)/t17-,19-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001536
PNG
(CHEMBL3237451 | US8841312, 23)
Show SMILES C1CCC(CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C24H28N8/c1-2-4-17(5-3-1)32-21-16-26-9-8-19(21)20-15-28-24(30-23(20)32)29-22-7-6-18(14-27-22)31-12-10-25-11-13-31/h6-9,14-17,25H,1-5,10-13H2,(H,27,28,29,30)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM6309
PNG
(6-Acetyl-8-cyclopentyl-5-methyl-2-(5-piperazin-1-y...)
Show SMILES CC(=O)c1c(C)c2cnc(Nc3ccc(cn3)N3CCNCC3)nc2n(C2CCCC2)c1=O
Show InChI InChI=1S/C24H29N7O2/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001545
PNG
(CHEMBL3237710)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nn3)N3CCC(CC3)N(C)C)nc12 |r,wU:4.7,wD:1.0,(36.03,-51.17,;35.57,-49.71,;36.6,-48.56,;36.13,-47.09,;34.63,-46.77,;33.59,-47.92,;34.06,-49.38,;34.16,-45.31,;35.06,-44.06,;36.59,-43.9,;37.22,-42.5,;36.31,-41.25,;34.79,-41.41,;34.16,-42.81,;32.69,-43.28,;31.34,-42.52,;30.02,-43.3,;30.03,-44.83,;28.7,-45.6,;28.68,-47.13,;30,-47.91,;29.99,-49.43,;28.65,-50.19,;27.33,-49.41,;27.35,-47.88,;28.64,-51.73,;27.29,-52.48,;27.28,-54.01,;28.6,-54.8,;29.94,-54.05,;29.96,-52.5,;28.58,-56.34,;27.24,-57.1,;29.91,-57.13,;31.36,-45.6,;32.69,-44.83,)|
Show InChI InChI=1S/C27H35N9/c1-18-4-6-20(7-5-18)36-23-17-28-13-10-21(23)22-16-29-27(31-26(22)36)30-24-8-9-25(33-32-24)35-14-11-19(12-15-35)34(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,29,30,31,32)/t18-,20-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001537
PNG
(CHEMBL3237702 | US8841312, 55)
Show SMILES CC1CCC(CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12 |(35.98,-56.71,;35.51,-55.25,;34.01,-54.92,;33.54,-53.46,;34.57,-52.32,;36.08,-52.63,;36.55,-54.1,;34.1,-50.85,;35.01,-49.6,;36.54,-49.45,;37.17,-48.04,;36.26,-46.79,;34.73,-46.95,;34.11,-48.35,;32.64,-48.83,;31.29,-48.06,;29.97,-48.84,;29.98,-50.37,;28.65,-51.14,;28.65,-52.68,;29.99,-53.45,;29.99,-55,;28.66,-55.77,;27.32,-55,;27.33,-53.45,;28.66,-57.31,;27.32,-58.08,;27.31,-59.61,;28.64,-60.38,;29.98,-59.62,;29.99,-58.07,;31.31,-51.14,;32.63,-50.37,)|
Show InChI InChI=1S/C25H30N8/c1-17-2-4-18(5-3-17)33-22-16-27-9-8-20(22)21-15-29-25(31-24(21)33)30-23-7-6-19(14-28-23)32-12-10-26-11-13-32/h6-9,14-18,26H,2-5,10-13H2,1H3,(H,28,29,30,31)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001538
PNG
(CHEMBL3237703)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12 |r,wU:4.7,wD:1.0,(47.68,-57.06,;47.21,-55.59,;48.24,-54.45,;47.78,-52.99,;46.29,-52.68,;45.25,-53.81,;45.71,-55.26,;45.82,-51.22,;46.72,-49.97,;48.26,-49.81,;48.89,-48.4,;47.98,-47.15,;46.45,-47.31,;45.82,-48.71,;44.35,-49.19,;43,-48.42,;41.68,-49.2,;41.69,-50.73,;40.36,-51.51,;40.36,-53.05,;41.7,-53.81,;41.7,-55.37,;40.36,-56.14,;39.03,-55.37,;39.03,-53.82,;40.36,-57.68,;39.02,-58.45,;39.02,-59.98,;40.35,-60.76,;41.69,-59.99,;41.7,-58.45,;43.02,-51.51,;44.34,-50.74,)|
Show InChI InChI=1S/C25H30N8/c1-17-2-4-18(5-3-17)33-22-16-27-9-8-20(22)21-15-29-25(31-24(21)33)30-23-7-6-19(14-28-23)32-12-10-26-11-13-32/h6-9,14-18,26H,2-5,10-13H2,1H3,(H,28,29,30,31)/t17-,18-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001542
PNG
(CHEMBL3237707)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nn3)N3CCNCC3)nc12 |r,wU:4.7,wD:1.0,(45.37,-36.01,;44.9,-34.54,;45.94,-33.4,;45.47,-31.93,;43.97,-31.61,;42.93,-32.75,;43.4,-34.21,;43.49,-30.15,;44.4,-28.9,;45.93,-28.74,;46.56,-27.34,;45.65,-26.08,;44.12,-26.25,;43.5,-27.65,;42.03,-28.12,;40.68,-27.36,;39.36,-28.13,;39.37,-29.66,;38.04,-30.44,;38.04,-31.98,;39.37,-32.73,;39.38,-34.27,;38.05,-35.05,;36.71,-34.28,;36.71,-32.74,;38.06,-36.59,;36.72,-37.36,;36.73,-38.89,;38.06,-39.67,;39.39,-38.89,;39.39,-37.35,;40.7,-30.43,;42.02,-29.67,)|
Show InChI InChI=1S/C24H29N9/c1-16-2-4-17(5-3-16)33-20-15-26-9-8-18(20)19-14-27-24(29-23(19)33)28-21-6-7-22(31-30-21)32-12-10-25-11-13-32/h6-9,14-17,25H,2-5,10-13H2,1H3,(H,27,28,29,30)/t16-,17-
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001544
PNG
(CHEMBL3237709)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCC(CC3)N(C)C)nc12 |r,wU:4.7,wD:1.0,(23.53,-50.28,;23.06,-48.82,;24.09,-47.68,;23.62,-46.2,;22.12,-45.89,;21.08,-47.03,;21.55,-48.49,;21.65,-44.42,;22.55,-43.17,;24.08,-43.02,;24.72,-41.61,;23.8,-40.36,;22.28,-40.52,;21.65,-41.92,;20.18,-42.4,;18.83,-41.63,;17.51,-42.41,;17.52,-43.94,;16.19,-44.71,;16.17,-46.25,;17.49,-47.02,;17.48,-48.55,;16.14,-49.31,;14.82,-48.53,;14.84,-47,;16.13,-50.84,;14.78,-51.59,;14.77,-53.13,;16.09,-53.92,;17.43,-53.16,;17.45,-51.62,;16.07,-55.46,;14.73,-56.21,;17.4,-56.24,;18.85,-44.71,;20.18,-43.94,)|
Show InChI InChI=1S/C28H36N8/c1-19-4-6-21(7-5-19)36-25-18-29-13-10-23(25)24-17-31-28(33-27(24)36)32-26-9-8-22(16-30-26)35-14-11-20(12-15-35)34(2)3/h8-10,13,16-21H,4-7,11-12,14-15H2,1-3H3,(H,30,31,32,33)/t19-,21-
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n/an/a 2n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320358
PNG
((R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320358
PNG
((R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m1/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320339
PNG
((R)-(4-(4-(4-cyclopropylphenyl)phthalazin-1-yl)-3-...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C2CC2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H28N4O/c1-20-19-32(29(34)24-7-3-2-4-8-24)17-18-33(20)28-26-10-6-5-9-25(26)27(30-31-28)23-15-13-22(14-16-23)21-11-12-21/h2-10,13-16,20-21H,11-12,17-19H2,1H3/t20-/m1/s1
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n/an/a 2.30n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320336
PNG
((R)-(4-(4-(4-(hydroxymethyl)phenyl)phthalazin-1-yl...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O2/c1-19-17-30(27(33)22-7-3-2-4-8-22)15-16-31(19)26-24-10-6-5-9-23(24)25(28-29-26)21-13-11-20(18-32)12-14-21/h2-14,19,32H,15-18H2,1H3/t19-/m1/s1
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n/an/a 2.70n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320336
PNG
((R)-(4-(4-(4-(hydroxymethyl)phenyl)phthalazin-1-yl...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O2/c1-19-17-30(27(33)22-7-3-2-4-8-22)15-16-31(19)26-24-10-6-5-9-23(24)25(28-29-26)21-13-11-20(18-32)12-14-21/h2-14,19,32H,15-18H2,1H3/t19-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320369
PNG
((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320369
PNG
((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50323146
PNG
((R)-(3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccncc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H23N5O/c1-18-17-29(25(31)20-10-6-3-7-11-20)14-15-30(18)24-22-16-26-13-12-21(22)23(27-28-24)19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3/t18-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM112464
PNG
(US8623885, 5)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc4CN(CCc4n3)C(=O)CO)nc12 |r,wU:4.7,wD:1.0,(4.13,-3.21,;3.73,-1.73,;4.82,-.64,;4.42,.85,;2.93,1.25,;1.84,.16,;2.24,-1.33,;2.53,2.74,;3.44,3.98,;4.97,4.14,;5.6,5.55,;4.69,6.8,;3.16,6.64,;2.53,5.23,;1.07,4.75,;-.26,5.52,;-1.6,4.75,;-1.6,3.21,;-2.93,2.44,;-2.93,.9,;-1.6,.13,;-1.6,-1.41,;-2.93,-2.18,;-2.93,-3.72,;-4.26,-4.49,;-5.6,-3.72,;-5.6,-2.18,;-4.26,-1.41,;-4.26,.13,;-4.26,-6.03,;-5.6,-6.8,;-2.93,-6.8,;-1.6,-6.03,;-.26,2.44,;1.07,3.21,)|
Show InChI InChI=1S/C26H29N7O2/c1-16-2-5-18(6-3-16)33-22-13-27-10-8-19(22)20-12-28-26(31-25(20)33)30-23-7-4-17-14-32(24(35)15-34)11-9-21(17)29-23/h4,7-8,10,12-13,16,18,34H,2-3,5-6,9,11,14-15H2,1H3,(H,28,29,30,31)/t16-,18-
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n/an/a 3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001582
PNG
(CHEMBL3237717)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCC4(CCC(=O)N4)CC3)nc12 |r,wU:4.7,wD:1.0,(34.23,-57.43,;33.76,-55.97,;34.8,-54.83,;34.33,-53.35,;32.82,-53.04,;31.79,-54.18,;32.26,-55.64,;32.35,-51.57,;33.26,-50.32,;34.79,-50.17,;35.42,-48.76,;34.51,-47.51,;32.98,-47.67,;32.36,-49.07,;30.88,-49.55,;29.54,-48.78,;28.21,-49.56,;28.23,-51.09,;26.89,-51.86,;26.88,-53.4,;28.19,-54.17,;28.18,-55.7,;26.84,-56.46,;25.52,-55.68,;25.54,-54.15,;26.83,-57.99,;25.49,-58.74,;25.47,-60.28,;26.8,-61.07,;25.55,-61.97,;26.03,-63.44,;27.57,-63.44,;28.47,-64.69,;28.04,-61.97,;28.14,-60.31,;28.16,-58.77,;29.56,-51.86,;30.88,-51.09,)|
Show InChI InChI=1S/C29H34N8O/c1-19-2-4-20(5-3-19)37-24-18-30-13-9-22(24)23-17-32-28(34-27(23)37)33-25-7-6-21(16-31-25)36-14-11-29(12-15-36)10-8-26(38)35-29/h6-7,9,13,16-20H,2-5,8,10-12,14-15H2,1H3,(H,35,38)(H,31,32,33,34)/t19-,20-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001579
PNG
(CHEMBL3237714)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nn3)N3CCN(CC3)C(=O)CO)nc12 |r,wU:4.7,wD:1.0,(38.73,-67.78,;38.26,-66.31,;39.3,-65.17,;38.83,-63.7,;37.32,-63.38,;36.29,-64.52,;36.76,-65.98,;36.85,-61.92,;37.76,-60.67,;39.29,-60.51,;39.92,-59.1,;39.01,-57.85,;37.48,-58.01,;36.86,-59.41,;35.39,-59.89,;34.04,-59.12,;32.71,-59.9,;32.73,-61.43,;31.4,-62.21,;31.38,-63.74,;32.69,-64.51,;32.68,-66.04,;31.35,-66.8,;30.03,-66.02,;30.04,-64.49,;31.33,-68.34,;29.99,-69.09,;29.97,-70.62,;31.3,-71.41,;32.64,-70.65,;32.66,-69.11,;31.28,-72.95,;29.93,-73.7,;32.6,-73.73,;33.94,-72.98,;34.06,-62.2,;35.38,-61.43,)|
Show InChI InChI=1S/C26H31N9O2/c1-17-2-4-18(5-3-17)35-21-15-27-9-8-19(21)20-14-28-26(30-25(20)35)29-22-6-7-23(32-31-22)33-10-12-34(13-11-33)24(37)16-36/h6-9,14-15,17-18,36H,2-5,10-13,16H2,1H3,(H,28,29,30,31)/t17-,18-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001578
PNG
(CHEMBL3237713)
Show SMILES C[C@@H](O)CN(C)C1CCN(CC1)c1ccc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)nn1 |r,wU:28.29,1.0,wD:31.33,(19.97,-71.17,;19.95,-72.71,;21.28,-73.5,;18.61,-73.46,;17.29,-72.68,;15.94,-73.43,;17.3,-71.14,;15.98,-70.35,;16,-68.81,;17.34,-68.07,;18.67,-68.84,;18.65,-70.38,;17.35,-66.53,;18.69,-65.77,;18.7,-64.24,;17.39,-63.47,;17.4,-61.93,;18.73,-61.16,;18.72,-59.63,;20.05,-58.85,;21.39,-59.62,;22.86,-59.14,;23.49,-57.74,;25.02,-57.58,;25.93,-58.83,;25.3,-60.24,;23.77,-60.39,;22.86,-61.64,;23.33,-63.11,;24.84,-63.42,;25.31,-64.9,;24.27,-66.04,;24.74,-67.5,;22.76,-65.71,;22.3,-64.25,;21.39,-61.16,;20.07,-61.93,;16.05,-64.22,;16.03,-65.75,)|
Show InChI InChI=1S/C29H39N9O/c1-19-4-6-22(7-5-19)38-25-17-30-13-10-23(25)24-16-31-29(33-28(24)38)32-26-8-9-27(35-34-26)37-14-11-21(12-15-37)36(3)18-20(2)39/h8-10,13,16-17,19-22,39H,4-7,11-12,14-15,18H2,1-3H3,(H,31,32,33,34)/t19-,20-,22-/m1/s1
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001577
PNG
(CHEMBL3237712)
Show SMILES COc1nc(Nc2ncc3c4ccncc4n([C@H]4CC[C@H](C)CC4)c3n2)ccc1N1CCC(CC1)N(C)C |r,wU:17.17,wD:20.21,(.78,-65.37,;2.1,-66.15,;3.44,-65.38,;3.44,-63.83,;4.77,-63.06,;4.76,-61.52,;6.09,-60.75,;6.08,-59.22,;7.4,-58.44,;8.75,-59.21,;10.22,-58.73,;10.84,-57.33,;12.37,-57.17,;13.28,-58.42,;12.65,-59.83,;11.12,-59.98,;10.21,-61.23,;10.69,-62.7,;12.2,-63.02,;12.67,-64.49,;11.63,-65.63,;12.1,-67.1,;10.13,-65.3,;9.66,-63.84,;8.74,-60.75,;7.42,-61.52,;6.1,-63.83,;6.11,-65.38,;4.77,-66.15,;4.77,-67.69,;3.43,-68.46,;3.43,-69.99,;4.76,-70.76,;6.09,-70,;6.1,-68.45,;4.75,-72.3,;3.41,-73.07,;6.08,-73.08,)|
Show InChI InChI=1S/C29H38N8O/c1-19-5-7-21(8-6-19)37-25-18-30-14-11-22(25)23-17-31-29(34-27(23)37)33-26-10-9-24(28(32-26)38-4)36-15-12-20(13-16-36)35(2)3/h9-11,14,17-21H,5-8,12-13,15-16H2,1-4H3,(H,31,32,33,34)/t19-,21-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001541
PNG
(CHEMBL3237706)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nc3)N3CCNCC3)nc12 |r,wU:4.7,wD:1.0,(34.74,-35.4,;34.27,-33.94,;35.31,-32.8,;34.84,-31.33,;33.33,-31.01,;32.3,-32.15,;32.77,-33.61,;32.86,-29.55,;33.77,-28.3,;35.3,-28.14,;35.93,-26.73,;35.02,-25.48,;33.49,-25.65,;32.87,-27.05,;31.4,-27.52,;30.05,-26.75,;28.73,-27.53,;28.74,-29.06,;27.41,-29.84,;27.41,-31.38,;28.74,-32.13,;28.75,-33.66,;27.42,-34.45,;26.08,-33.68,;26.08,-32.14,;27.42,-35.99,;26.09,-36.76,;26.1,-38.29,;27.43,-39.06,;28.76,-38.29,;28.76,-36.74,;30.07,-29.83,;31.39,-29.07,)|
Show InChI InChI=1S/C25H30N8/c1-17-2-5-19(6-3-17)33-22-16-27-9-8-20(22)21-15-29-25(31-24(21)33)30-18-4-7-23(28-14-18)32-12-10-26-11-13-32/h4,7-9,14-17,19,26H,2-3,5-6,10-13H2,1H3,(H,29,30,31)/t17-,19-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001540
PNG
(CHEMBL3237705)
Show SMILES CC1(C)CCCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C26H32N8/c1-26(2)8-3-4-18(14-26)34-22-17-28-9-7-20(22)21-16-30-25(32-24(21)34)31-23-6-5-19(15-29-23)33-12-10-27-11-13-33/h5-7,9,15-18,27H,3-4,8,10-14H2,1-2H3,(H,29,30,31,32)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001585
PNG
(CHEMBL3237443 | US8841312, 57)
Show SMILES Fc1nccc2c3cnc(Nc4ccc(cn4)N4CCNCC4)nc3n(C3CCCC3)c12
Show InChI InChI=1S/C23H25FN8/c24-21-20-17(7-8-26-21)18-14-28-23(30-22(18)32(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-11-9-25-10-12-31/h5-8,13-15,25H,1-4,9-12H2,(H,27,28,29,30)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001582
PNG
(CHEMBL3237717)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCC4(CCC(=O)N4)CC3)nc12 |r,wU:4.7,wD:1.0,(34.23,-57.43,;33.76,-55.97,;34.8,-54.83,;34.33,-53.35,;32.82,-53.04,;31.79,-54.18,;32.26,-55.64,;32.35,-51.57,;33.26,-50.32,;34.79,-50.17,;35.42,-48.76,;34.51,-47.51,;32.98,-47.67,;32.36,-49.07,;30.88,-49.55,;29.54,-48.78,;28.21,-49.56,;28.23,-51.09,;26.89,-51.86,;26.88,-53.4,;28.19,-54.17,;28.18,-55.7,;26.84,-56.46,;25.52,-55.68,;25.54,-54.15,;26.83,-57.99,;25.49,-58.74,;25.47,-60.28,;26.8,-61.07,;25.55,-61.97,;26.03,-63.44,;27.57,-63.44,;28.47,-64.69,;28.04,-61.97,;28.14,-60.31,;28.16,-58.77,;29.56,-51.86,;30.88,-51.09,)|
Show InChI InChI=1S/C29H34N8O/c1-19-2-4-20(5-3-19)37-24-18-30-13-9-22(24)23-17-32-28(34-27(23)37)33-25-7-6-21(16-31-25)36-14-11-29(12-15-36)10-8-26(38)35-29/h6-7,9,13,16-20H,2-5,8,10-12,14-15H2,1H3,(H,35,38)(H,31,32,33,34)/t19-,20-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001540
PNG
(CHEMBL3237705)
Show SMILES CC1(C)CCCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C26H32N8/c1-26(2)8-3-4-18(14-26)34-22-17-28-9-7-20(22)21-16-30-25(32-24(21)34)31-23-6-5-19(15-29-23)33-12-10-27-11-13-33/h5-7,9,15-18,27H,3-4,8,10-14H2,1-2H3,(H,29,30,31,32)
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001535
PNG
(CHEMBL3237450)
Show SMILES O[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12 |r,wU:4.7,wD:1.0,(9.78,-56.01,;9.31,-54.55,;10.34,-53.41,;9.88,-51.94,;8.38,-51.63,;7.35,-52.76,;7.81,-54.22,;7.91,-50.17,;8.82,-48.92,;10.35,-48.76,;10.98,-47.35,;10.07,-46.1,;8.54,-46.26,;7.92,-47.66,;6.44,-48.14,;5.1,-47.37,;3.77,-48.15,;3.78,-49.68,;2.45,-50.46,;2.45,-52,;3.79,-52.76,;3.8,-54.31,;2.46,-55.09,;1.12,-54.32,;1.12,-52.77,;2.46,-56.63,;1.12,-57.4,;1.11,-58.93,;2.44,-59.71,;3.78,-58.94,;3.79,-57.4,;5.11,-50.45,;6.44,-49.69,)|
Show InChI InChI=1S/C24H28N8O/c33-18-4-1-16(2-5-18)32-21-15-26-8-7-19(21)20-14-28-24(30-23(20)32)29-22-6-3-17(13-27-22)31-11-9-25-10-12-31/h3,6-8,13-16,18,25,33H,1-2,4-5,9-12H2,(H,27,28,29,30)/t16-,18-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320335
PNG
((R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthala...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C#N)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23N5O/c1-19-18-31(27(33)22-7-3-2-4-8-22)15-16-32(19)26-24-10-6-5-9-23(24)25(29-30-26)21-13-11-20(17-28)12-14-21/h2-14,19H,15-16,18H2,1H3/t19-/m1/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320345
PNG
((S)-(2-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccccc1)c1nnc(-c2ccc(C)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)30-16-17-31(20(2)18-30)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m0/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323132
PNG
((R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthala...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(OC(C)=O)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O3/c1-19-18-31(28(34)22-8-4-3-5-9-22)16-17-32(19)27-25-11-7-6-10-24(25)26(29-30-27)21-12-14-23(15-13-21)35-20(2)33/h3-15,19H,16-18H2,1-2H3/t19-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320342
PNG
((S)-(2-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccccc1)c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(15-16-34(18)26(35)20-7-3-2-4-8-20)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m0/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50001545
PNG
(CHEMBL3237710)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nn3)N3CCC(CC3)N(C)C)nc12 |r,wU:4.7,wD:1.0,(36.03,-51.17,;35.57,-49.71,;36.6,-48.56,;36.13,-47.09,;34.63,-46.77,;33.59,-47.92,;34.06,-49.38,;34.16,-45.31,;35.06,-44.06,;36.59,-43.9,;37.22,-42.5,;36.31,-41.25,;34.79,-41.41,;34.16,-42.81,;32.69,-43.28,;31.34,-42.52,;30.02,-43.3,;30.03,-44.83,;28.7,-45.6,;28.68,-47.13,;30,-47.91,;29.99,-49.43,;28.65,-50.19,;27.33,-49.41,;27.35,-47.88,;28.64,-51.73,;27.29,-52.48,;27.28,-54.01,;28.6,-54.8,;29.94,-54.05,;29.96,-52.5,;28.58,-56.34,;27.24,-57.1,;29.91,-57.13,;31.36,-45.6,;32.69,-44.83,)|
Show InChI InChI=1S/C27H35N9/c1-18-4-6-20(7-5-18)36-23-17-28-13-10-21(23)22-16-29-27(31-26(22)36)30-24-8-9-25(33-32-24)35-14-11-19(12-15-35)34(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,29,30,31,32)/t18-,20-
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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) using Ulight-JAK1 as substrate after 1 hr by TR-FRET assay


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50001581
PNG
(CHEMBL3237716)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nn3)N3CCC4(CCS(=O)(=O)C4)CC3)nc12 |r,wU:4.7,wD:1.0,(21.52,-57.68,;21.05,-56.21,;22.09,-55.07,;21.62,-53.6,;20.11,-53.29,;19.08,-54.43,;19.55,-55.88,;19.64,-51.83,;20.55,-50.58,;22.08,-50.42,;22.71,-49.01,;21.8,-47.76,;20.27,-47.93,;19.65,-49.33,;18.18,-49.8,;16.83,-49.03,;15.51,-49.81,;15.52,-51.34,;14.19,-52.11,;14.18,-53.65,;15.49,-54.42,;15.48,-55.94,;14.14,-56.7,;12.82,-55.92,;12.84,-54.39,;14.13,-58.23,;12.79,-58.99,;12.77,-60.52,;14.09,-61.31,;12.83,-62.2,;13.28,-63.67,;14.83,-63.7,;14.81,-65.24,;16.31,-64.09,;15.33,-62.24,;15.44,-60.55,;15.46,-59.01,;16.85,-52.11,;18.17,-51.34,)|
Show InChI InChI=1S/C28H34N8O2S/c1-19-2-4-20(5-3-19)36-23-17-29-12-8-21(23)22-16-30-27(32-26(22)36)31-24-6-7-25(34-33-24)35-13-9-28(10-14-35)11-15-39(37,38)18-28/h6-8,12,16-17,19-20H,2-5,9-11,13-15,18H2,1H3,(H,30,31,32,33)/t19-,20-
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n/an/a 4n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
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