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Compile Data Set for Download or QSAR

Found 746 hits with Last Name = 'sweitzer' and Initial = 's'   
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
kinesin spindle protein


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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1.70n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (A356T)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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66n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline





Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (A356T)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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109n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline





Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.180n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.200n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118382
PNG
(CHEMBL3613198)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21)
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n/an/a 0.200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.230n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.300n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.310n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.350n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 0.450n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50220156
PNG
((R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-ox...)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)c(F)c1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32ClFN4O2/c1-19(2)27(35(15-7-14-33)29(37)22-11-10-20(3)25(32)16-22)28-34-26-17-23(31)12-13-24(26)30(38)36(28)18-21-8-5-4-6-9-21/h4-6,8-13,16-17,19,27H,7,14-15,18,33H2,1-3H3/t27-/m1/s1
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n/an/a 0.460n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118384
PNG
(CHEMBL3613305)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C17H19BrN6O3S/c1-19-28(25,26)11-2-3-14(24-4-6-27-7-5-24)13(8-11)23-17-15-12(18)9-20-16(15)21-10-22-17/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118381
PNG
(CHEMBL3613197)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21)
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36351
PNG
(CID148124 | Docetaxel)
Show SMILES CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C
Show InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
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n/an/a 0.590n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118386
PNG
(CHEMBL3613307)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C22H21F3N6O2S/c1-26-34(32,33)15-7-8-19(31(2)3)18(10-15)30-21-16-11-17(29-20(16)27-12-28-21)13-5-4-6-14(9-13)22(23,24)25/h4-12,26H,1-3H3,(H2,27,28,29,30)
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens (Human))
BDBM50118382
PNG
(CHEMBL3613198)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(Br)c23)c1
Show InChI InChI=1S/C15H17BrN6O2S/c1-17-25(23,24)9-4-5-12(22(2)3)11(6-9)21-15-13-10(16)7-18-14(13)19-8-20-15/h4-8,17H,1-3H3,(H2,18,19,20,21)
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n/an/a 0.700n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50220156
PNG
((R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-ox...)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)c(F)c1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32ClFN4O2/c1-19(2)27(35(15-7-14-33)29(37)22-11-10-20(3)25(32)16-22)28-34-26-17-23(31)12-13-24(26)30(38)36(28)18-21-8-5-4-6-9-21/h4-6,8-13,16-17,19,27H,7,14-15,18,33H2,1-3H3/t27-/m1/s1
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n/an/a 0.720n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 0.830n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118428
PNG
(CHEMBL3613184)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccccc2)c1
Show InChI InChI=1S/C19H17N5O2S/c1-20-27(25,26)15-9-5-8-14(10-15)23-18-16-11-17(13-6-3-2-4-7-13)24-19(16)22-12-21-18/h2-12,20H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118468
PNG
(CHEMBL3613190)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccncc2)c1
Show InChI InChI=1S/C18H16N6O2S/c1-19-27(25,26)14-4-2-3-13(9-14)23-17-15-10-16(12-5-7-20-8-6-12)24-18(15)22-11-21-17/h2-11,19H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118467
PNG
(CHEMBL3613189)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccc(O)cc2)c1
Show InChI InChI=1S/C19H17N5O3S/c1-20-28(26,27)15-4-2-3-13(9-15)23-18-16-10-17(24-19(16)22-11-21-18)12-5-7-14(25)8-6-12/h2-11,20,25H,1H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50220156
PNG
((R)-N-(3-aminopropyl)-N-(1-(3-benzyl-7-chloro-4-ox...)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)c(F)c1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H32ClFN4O2/c1-19(2)27(35(15-7-14-33)29(37)22-11-10-20(3)25(32)16-22)28-34-26-17-23(31)12-13-24(26)30(38)36(28)18-21-8-5-4-6-9-21/h4-6,8-13,16-17,19,27H,7,14-15,18,33H2,1-3H3/t27-/m1/s1
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GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118420
PNG
(CHEMBL3613177)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4cccc(Cl)c4)c23)c1
Show InChI InChI=1S/C19H16ClN5O2S/c1-21-28(26,27)15-7-3-6-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-4-2-5-13(20)8-12/h2-11,21H,1H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118464
PNG
(CHEMBL3613186)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2cccc(C)c2)c1
Show InChI InChI=1S/C20H19N5O2S/c1-13-5-3-6-14(9-13)18-11-17-19(22-12-23-20(17)25-18)24-15-7-4-8-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118465
PNG
(CHEMBL3613187)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(cc23)-c2ccc(C)cc2)c1
Show InChI InChI=1S/C20H19N5O2S/c1-13-6-8-14(9-7-13)18-11-17-19(22-12-23-20(17)25-18)24-15-4-3-5-16(10-15)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118388
PNG
(CHEMBL3613309)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]c(cc23)-c2cccc(c2)C(F)(F)F)c1
Show InChI InChI=1S/C24H23F3N6O3S/c1-28-37(34,35)17-5-6-21(33-7-9-36-10-8-33)20(12-17)32-23-18-13-19(31-22(18)29-14-30-23)15-3-2-4-16(11-15)24(25,26)27/h2-6,11-14,28H,7-10H2,1H3,(H2,29,30,31,32)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118383
PNG
(CHEMBL3613199)
Show SMILES CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C18H22N6O3S/c1-12-10-20-17-16(12)18(22-11-21-17)23-14-9-13(28(25,26)19-2)3-4-15(14)24-5-7-27-8-6-24/h3-4,9-11,19H,5-8H2,1-2H3,(H2,20,21,22,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
TNNI3K


(Homo sapiens (Human))
BDBM50118381
PNG
(CHEMBL3613197)
Show SMILES CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]cc(C)c23)c1
Show InChI InChI=1S/C16H20N6O2S/c1-10-8-18-15-14(10)16(20-9-19-15)21-12-7-11(25(23,24)17-2)5-6-13(12)22(3)4/h5-9,17H,1-4H3,(H2,18,19,20,21)
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMSRII cells preincubated for 30 mins followed by pervanadate solution a...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29782
PNG
(7,6,5 tricyclic sulfonamide, 22)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C32H38N4O5S/c1-4-24-21-36-13-14-42(39,40)35(2)29-18-25(17-27(24)31(29)36)32(38)34-28(16-22-9-6-5-7-10-22)30(37)20-33-19-23-11-8-12-26(15-23)41-3/h5-12,15,17-18,21,28,30,33,37H,4,13-14,16,19-20H2,1-3H3,(H,34,38)/t28-,30+/m0/s1
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GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1
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GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM26502
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCCS1(=O)=O
Show InChI InChI=1S/C31H37F3N4O4S/c1-2-36-26-17-24(18-27(19-26)38-13-6-7-14-43(38,41)42)30(40)37-28(16-22-9-4-3-5-10-22)29(39)21-35-20-23-11-8-12-25(15-23)31(32,33)34/h3-5,8-12,15,17-19,28-29,35-36,39H,2,6-7,13-14,16,20-21H2,1H3,(H,37,40)/t28-,29+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322882
PNG
(CHEMBL1210359 | N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLA...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1)N(c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C35H47N5O5S/c1-4-36-29-21-27(22-31(23-29)40(46(3,44)45)30-18-12-7-13-19-30)35(43)39-32(20-26-14-8-5-9-15-26)33(41)24-37-25(2)34(42)38-28-16-10-6-11-17-28/h5,7-9,12-15,18-19,21-23,25,28,32-33,36-37,41H,4,6,10-11,16-17,20,24H2,1-3H3,(H,38,42)(H,39,43)/t25-,32-,33+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322883
PNG
(3-ethoxy-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(trifl...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N(c1ccccc1)S(C)(=O)=O
Show InChI InChI=1S/C34H36F3N3O5S/c1-3-45-30-20-26(19-29(21-30)40(46(2,43)44)28-15-8-5-9-16-28)33(42)39-31(18-24-11-6-4-7-12-24)32(41)23-38-22-25-13-10-14-27(17-25)34(35,36)37/h4-17,19-21,31-32,38,41H,3,18,22-23H2,1-2H3,(H,39,42)/t31-,32+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 3.30n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29796
PNG
(sulfonamide tricyclic analogue, 7)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCC(F)(F)F
Show InChI InChI=1S/C27H33F3N4O4S/c1-3-34-17-19-9-12-39(37,38)33(2)22-14-20(15-23(34)25(19)22)26(36)32-21(13-18-7-5-4-6-8-18)24(35)16-31-11-10-27(28,29)30/h4-8,14-15,17,21,24,31,35H,3,9-13,16H2,1-2H3,(H,32,36)/t21-,24+/m0/s1
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26786
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C31H39FN4O5S/c1-3-34-24-18-26(30(32)28(19-24)36-14-7-8-15-42(36,39)40)31(38)35-27(17-22-10-5-4-6-11-22)29(37)21-33-20-23-12-9-13-25(16-23)41-2/h4-6,9-13,16,18-19,27,29,33-34,37H,3,7-8,14-15,17,20-21H2,1-2H3,(H,35,38)/t27-,29+/m0/s1
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26788
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-2-...)
Show SMILES CCNc1cc(N2CCCCS2(=O)=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H36F4N4O4S/c1-2-37-24-17-25(29(32)27(18-24)39-13-6-7-14-44(39,42)43)30(41)38-26(16-21-9-4-3-5-10-21)28(40)20-36-19-22-11-8-12-23(15-22)31(33,34)35/h3-5,8-12,15,17-18,26,28,36-37,40H,2,6-7,13-14,16,19-20H2,1H3,(H,38,41)/t26-,28+/m0/s1
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n/an/a 4n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118422
PNG
(CHEMBL3613179)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(OC)cc4)c23)c1
Show InChI InChI=1S/C20H19N5O3S/c1-21-29(26,27)16-5-3-4-14(10-16)25-20-18-17(11-22-19(18)23-12-24-20)13-6-8-15(28-2)9-7-13/h3-12,21H,1-2H3,(H2,22,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118418
PNG
(CHEMBL3612667)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccccc4)c23)c1
Show InChI InChI=1S/C19H17N5O2S/c1-20-27(25,26)15-9-5-8-14(10-15)24-19-17-16(13-6-3-2-4-7-13)11-21-18(17)22-12-23-19/h2-12,20H,1H3,(H2,21,22,23,24)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50118421
PNG
(CHEMBL3613178)
Show SMILES CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(Cl)cc4)c23)c1
Show InChI InChI=1S/C19H16ClN5O2S/c1-21-28(26,27)15-4-2-3-14(9-15)25-19-17-16(10-22-18(17)23-11-24-19)12-5-7-13(20)8-6-12/h2-11,21H,1H3,(H2,22,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unknown origin) expressed in Baculovirus expression system by BRAMA meth...


J Med Chem 58: 7431-48 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00931
BindingDB Entry DOI: 10.7270/Q2FT8NV1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50322916
PNG
(3-cyclopentyl-N-((2S,3R)-3-hydroxy-1-phenyl-4-(3-(...)
Show SMILES CS(=O)(=O)N(c1ccccc1)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)C1CCCC1
Show InChI InChI=1S/C37H40F3N3O4S/c1-48(46,47)43(32-17-6-3-7-18-32)33-22-29(28-14-8-9-15-28)21-30(23-33)36(45)42-34(20-26-11-4-2-5-12-26)35(44)25-41-24-27-13-10-16-31(19-27)37(38,39)40/h2-7,10-13,16-19,21-23,28,34-35,41,44H,8-9,14-15,20,24-25H2,1H3,(H,42,45)/t34-,35+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 4639-44 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.111
BindingDB Entry DOI: 10.7270/Q2RB75K7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29794
PNG
(sulfonamide tricyclic analogue, 5)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCOCC1
Show InChI InChI=1S/C29H38N4O5S/c1-3-33-19-21-11-14-39(36,37)32(2)25-16-22(17-26(33)28(21)25)29(35)31-24(15-20-7-5-4-6-8-20)27(34)18-30-23-9-12-38-13-10-23/h4-8,16-17,19,23-24,27,30,34H,3,9-15,18H2,1-2H3,(H,31,35)/t24-,27+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29815
PNG
(sulfonamide tricyclic analogue, 28)
Show SMILES CCn1cc2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNc1ccccc1
Show InChI InChI=1S/C30H34N4O4S/c1-3-34-20-22-14-15-39(37,38)33(2)26-17-23(18-27(34)29(22)26)30(36)32-25(16-21-10-6-4-7-11-21)28(35)19-31-24-12-8-5-9-13-24/h4-13,17-18,20,25,28,31,35H,3,14-16,19H2,1-2H3,(H,32,36)/t25-,28+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26506
PNG
(BMCL193669 Compound 24 | N-[(2S,3R)-4-[(2,6-dimeth...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C)(C)CCCC(C)C
Show InChI InChI=1S/C33H48N4O4S/c1-7-25-22-37-16-17-42(40,41)36(6)29-20-26(19-27(25)31(29)37)32(39)35-28(18-24-13-9-8-10-14-24)30(38)21-34-33(4,5)15-11-12-23(2)3/h8-10,13-14,19-20,22-23,28,30,34,38H,7,11-12,15-18,21H2,1-6H3,(H,35,39)/t28-,30+/m0/s1
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n/an/a 5n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
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