Found 10 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139498
(US8889684, I-8)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ncc12)N(C)C1CCN(C)CC1 |(-8.75,-3.66,;-7.42,-4.43,;-6.08,-3.66,;-4.75,-4.43,;-4.75,-5.97,;-6.08,-5.2,;-3.42,-3.66,;-2.08,-4.43,;-2.08,-5.97,;-.75,-6.74,;.58,-5.97,;1.92,-6.74,;.58,-4.43,;-.75,-3.66,;-.75,-2.12,;1.92,-3.66,;3.38,-4.13,;4.29,-2.89,;5.78,-3.29,;6.17,-4.77,;7.66,-5.17,;8.75,-4.08,;8.35,-2.6,;6.86,-2.2,;3.38,-1.64,;3.7,-.14,;2.56,.89,;1.09,.42,;.77,-1.09,;1.92,-2.12,;2.96,2.38,;4.44,2.78,;1.87,3.47,;2.27,4.96,;1.18,6.05,;-.31,5.65,;-1.4,6.74,;-.71,4.16,;.38,3.07,)| Show InChI InChI=1S/C26H30F2N8O2S/c1-4-11-39(37,38)33-21-6-5-20(27)25(23(21)28)36-15-19(17-12-29-16-30-13-17)24-22(36)14-31-26(32-24)35(3)18-7-9-34(2)10-8-18/h5-6,12-16,18,33H,4,7-11H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139497
(US8889684, I-7)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncc(OC)c2)c2nc(ncc12)N(C)C1CCN(C)CC1 |(-9.1,-3.66,;-7.76,-4.43,;-6.43,-3.66,;-5.1,-4.43,;-5.1,-5.97,;-6.43,-5.2,;-3.76,-3.66,;-2.43,-4.43,;-2.43,-5.97,;-1.09,-6.74,;.24,-5.97,;1.57,-6.74,;.24,-4.43,;-1.09,-3.66,;-1.09,-2.12,;1.57,-3.66,;3.04,-4.13,;3.94,-2.89,;5.43,-3.29,;5.83,-4.77,;7.32,-5.17,;8.41,-4.08,;8.01,-2.6,;9.1,-1.51,;8.7,-.02,;6.52,-2.2,;3.04,-1.64,;3.36,-.14,;2.21,.89,;.75,.42,;.43,-1.09,;1.57,-2.12,;2.61,2.38,;4.1,2.78,;1.52,3.47,;1.92,4.96,;.83,6.05,;-.65,5.65,;-1.74,6.74,;-1.05,4.16,;.04,3.07,)| Show InChI InChI=1S/C28H33F2N7O3S/c1-5-12-41(38,39)34-23-7-6-22(29)27(25(23)30)37-17-21(18-13-20(40-4)15-31-14-18)26-24(37)16-32-28(33-26)36(3)19-8-10-35(2)11-9-19/h6-7,13-17,19,34H,5,8-12H2,1-4H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139495
(US8889684, I-5)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncc(OC)c2)c2nc(cnc12)N(C)C1CCN(C)CC1 |(-9.1,-3.66,;-7.76,-4.43,;-6.43,-3.66,;-5.1,-4.43,;-5.1,-5.97,;-6.43,-5.2,;-3.76,-3.66,;-2.43,-4.43,;-2.43,-5.97,;-1.09,-6.74,;.24,-5.97,;1.57,-6.74,;.24,-4.43,;-1.09,-3.66,;-1.09,-2.12,;1.57,-3.66,;3.04,-4.13,;3.94,-2.89,;5.43,-3.29,;5.83,-4.77,;7.32,-5.17,;8.41,-4.08,;8.01,-2.6,;9.1,-1.51,;8.7,-.02,;6.52,-2.2,;3.04,-1.64,;3.36,-.14,;2.21,.89,;.75,.42,;.43,-1.09,;1.57,-2.12,;2.61,2.38,;4.1,2.78,;1.52,3.47,;1.92,4.96,;.83,6.05,;-.65,5.65,;-1.74,6.74,;-1.05,4.16,;.04,3.07,)| Show InChI InChI=1S/C28H33F2N7O3S/c1-5-12-41(38,39)34-23-7-6-22(29)27(25(23)30)37-17-21(18-13-20(40-4)15-31-14-18)26-28(37)32-16-24(33-26)36(3)19-8-10-35(2)11-9-19/h6-7,13-17,19,34H,5,8-12H2,1-4H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139499
(US8889684, I-9)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ncc12)N(C)C1CCN(CC)CC1 |(-8.75,-4.4,;-7.42,-5.17,;-6.08,-4.4,;-4.75,-5.17,;-4.75,-6.71,;-6.08,-5.94,;-3.42,-4.4,;-2.08,-5.17,;-2.08,-6.71,;-.75,-7.48,;.58,-6.71,;1.92,-7.48,;.58,-5.17,;-.75,-4.4,;-.75,-2.86,;1.92,-4.4,;3.38,-4.88,;4.29,-3.63,;5.78,-4.03,;6.17,-5.52,;7.66,-5.92,;8.75,-4.83,;8.35,-3.34,;6.86,-2.94,;3.38,-2.39,;3.7,-.88,;2.56,.15,;1.09,-.32,;.77,-1.83,;1.92,-2.86,;2.96,1.64,;4.44,2.04,;1.87,2.73,;2.27,4.21,;1.18,5.3,;-.31,4.91,;-1.4,5.99,;-1,7.48,;-.71,3.42,;.38,2.33,)| Show InChI InChI=1S/C27H32F2N8O2S/c1-4-12-40(38,39)34-22-7-6-21(28)26(24(22)29)37-16-20(18-13-30-17-31-14-18)25-23(37)15-32-27(33-25)35(3)19-8-10-36(5-2)11-9-19/h6-7,13-17,19,34H,4-5,8-12H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139500
(US8889684, I-10)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ncc12)N(C)C1CCN(CC1)C1CC1 |(-8.75,-4.4,;-7.42,-5.17,;-6.08,-4.4,;-4.75,-5.17,;-4.75,-6.71,;-6.08,-5.94,;-3.42,-4.4,;-2.08,-5.17,;-2.08,-6.71,;-.75,-7.48,;.58,-6.71,;1.92,-7.48,;.58,-5.17,;-.75,-4.4,;-.75,-2.86,;1.92,-4.4,;3.38,-4.88,;4.29,-3.63,;5.78,-4.03,;6.17,-5.52,;7.66,-5.92,;8.75,-4.83,;8.35,-3.34,;6.86,-2.94,;3.38,-2.39,;3.7,-.88,;2.56,.15,;1.09,-.32,;.77,-1.83,;1.92,-2.86,;2.96,1.64,;4.44,2.04,;1.87,2.73,;2.27,4.21,;1.18,5.3,;-.31,4.91,;-.71,3.42,;.38,2.33,;-1.4,5.99,;-1.8,7.48,;-2.89,6.39,)| Show InChI InChI=1S/C28H32F2N8O2S/c1-3-12-41(39,40)35-23-7-6-22(29)27(25(23)30)38-16-21(18-13-31-17-32-14-18)26-24(38)15-33-28(34-26)36(2)19-8-10-37(11-9-19)20-4-5-20/h6-7,13-17,19-20,35H,3-5,8-12H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139502
(US8889684, I-12)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ncc12)N(C)C1CCNCC1 |(-8.75,-3.31,;-7.42,-4.08,;-6.08,-3.31,;-4.75,-4.08,;-4.75,-5.62,;-6.08,-4.85,;-3.42,-3.31,;-2.08,-4.08,;-2.08,-5.62,;-.75,-6.39,;.58,-5.62,;1.92,-6.39,;.58,-4.08,;-.75,-3.31,;-.75,-1.77,;1.92,-3.31,;3.38,-3.79,;4.29,-2.54,;5.78,-2.94,;6.17,-4.43,;7.66,-4.83,;8.75,-3.74,;8.35,-2.25,;6.86,-1.85,;3.38,-1.3,;3.7,.21,;2.56,1.24,;1.09,.76,;.77,-.74,;1.92,-1.77,;2.96,2.73,;4.44,3.13,;1.87,3.82,;2.27,5.3,;1.18,6.39,;-.31,5.99,;-.71,4.51,;.38,3.42,)| Show InChI InChI=1S/C25H28F2N8O2S/c1-3-10-38(36,37)33-20-5-4-19(26)24(22(20)27)35-14-18(16-11-29-15-30-12-16)23-21(35)13-31-25(32-23)34(2)17-6-8-28-9-7-17/h4-5,11-15,17,28,33H,3,6-10H2,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139501
(US8889684, I-11)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncnc2)c2nc(ncc12)N(C)C1CCN(CCOC)CC1 |(-8.75,-5.69,;-7.42,-6.46,;-6.08,-5.69,;-4.75,-6.46,;-4.75,-8,;-6.08,-7.23,;-3.42,-5.69,;-2.08,-6.46,;-2.08,-8,;-.75,-8.77,;.58,-8,;1.92,-8.77,;.58,-6.46,;-.75,-5.69,;-.75,-4.15,;1.92,-5.69,;3.38,-6.17,;4.29,-4.92,;5.78,-5.32,;6.17,-6.81,;7.66,-7.2,;8.75,-6.12,;8.35,-4.63,;6.86,-4.23,;3.38,-3.67,;3.7,-2.17,;2.56,-1.14,;1.09,-1.61,;.77,-3.12,;1.92,-4.15,;2.96,.35,;4.44,.75,;1.87,1.44,;2.27,2.93,;1.18,4.02,;-.31,3.62,;-1.4,4.71,;-1,6.19,;-2.09,7.28,;-1.69,8.77,;-.71,2.13,;.38,1.04,)| Show InChI InChI=1S/C28H34F2N8O3S/c1-4-13-42(39,40)35-23-6-5-22(29)27(25(23)30)38-17-21(19-14-31-18-32-15-19)26-24(38)16-33-28(34-26)36(2)20-7-9-37(10-8-20)11-12-41-3/h5-6,14-18,20,35H,4,7-13H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139494
(US8889684, I-4)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncc(OC)c2)c2nc(ccc12)N1CCN(CCOC)CC1 |(-9.1,-5.54,;-7.76,-6.31,;-6.43,-5.54,;-5.1,-6.31,;-5.1,-7.85,;-6.43,-7.08,;-3.76,-5.54,;-2.43,-6.31,;-2.43,-7.85,;-1.09,-8.62,;.24,-7.85,;1.57,-8.62,;.24,-6.31,;-1.09,-5.54,;-1.09,-4,;1.57,-5.54,;3.04,-6.02,;3.94,-4.77,;5.43,-5.17,;5.83,-6.66,;7.32,-7.06,;8.41,-5.97,;8.01,-4.48,;9.1,-3.39,;8.7,-1.91,;6.52,-4.08,;3.04,-3.53,;3.36,-2.02,;2.21,-.99,;.75,-1.47,;.43,-2.97,;1.57,-4,;2.61,.5,;1.52,1.58,;1.92,3.07,;3.41,3.47,;3.81,4.96,;2.72,6.05,;3.12,7.54,;2.03,8.62,;4.5,2.38,;4.1,.89,)| Show InChI InChI=1S/C29H34F2N6O4S/c1-4-15-42(38,39)34-24-6-5-23(30)29(27(24)31)37-19-22(20-16-21(41-3)18-32-17-20)28-25(37)7-8-26(33-28)36-11-9-35(10-12-36)13-14-40-2/h5-8,16-19,34H,4,9-15H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 125 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139493
(US8889684, I-3)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncc(OC)c2)c2nc(ccc12)N1CCN(C)CC1 |(-9.1,-3.71,;-7.76,-4.48,;-6.43,-3.71,;-5.1,-4.48,;-5.1,-6.02,;-6.43,-5.25,;-3.76,-3.71,;-2.43,-4.48,;-2.43,-6.02,;-1.09,-6.79,;.24,-6.02,;1.57,-6.79,;.24,-4.48,;-1.09,-3.71,;-1.09,-2.17,;1.57,-3.71,;3.04,-4.19,;3.94,-2.94,;5.43,-3.34,;5.83,-4.83,;7.32,-5.23,;8.41,-4.14,;8.01,-2.65,;9.1,-1.56,;8.7,-.07,;6.52,-2.25,;3.04,-1.7,;3.36,-.19,;2.21,.84,;.75,.37,;.43,-1.14,;1.57,-2.17,;2.61,2.33,;1.52,3.42,;1.92,4.91,;3.41,5.3,;3.81,6.79,;4.5,4.21,;4.1,2.73,)| Show InChI InChI=1S/C27H30F2N6O3S/c1-4-13-39(36,37)32-22-6-5-21(28)27(25(22)29)35-17-20(18-14-19(38-3)16-30-15-18)26-23(35)7-8-24(31-26)34-11-9-33(2)10-12-34/h5-8,14-17,32H,4,9-13H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 297 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
Serine/threonine-protein kinase B-raf [V600E]
(Homo sapiens (Human)) | BDBM139496
(US8889684, I-6)Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-n1cc(-c2cncc(OC)c2)c2nc(ncc12)N1CCN(C)CC1 |(-9.1,-3.71,;-7.76,-4.48,;-6.43,-3.71,;-5.1,-4.48,;-5.1,-6.02,;-6.43,-5.25,;-3.76,-3.71,;-2.43,-4.48,;-2.43,-6.02,;-1.09,-6.79,;.24,-6.02,;1.57,-6.79,;.24,-4.48,;-1.09,-3.71,;-1.09,-2.17,;1.57,-3.71,;3.04,-4.19,;3.94,-2.94,;5.43,-3.34,;5.83,-4.83,;7.32,-5.23,;8.41,-4.14,;8.01,-2.65,;9.1,-1.56,;8.7,-.07,;6.52,-2.25,;3.04,-1.7,;3.36,-.19,;2.21,.84,;.75,.37,;.43,-1.14,;1.57,-2.17,;2.61,2.33,;1.52,3.42,;1.92,4.91,;3.41,5.3,;3.81,6.79,;4.5,4.21,;4.1,2.73,)| Show InChI InChI=1S/C26H29F2N7O3S/c1-4-11-39(36,37)32-21-6-5-20(27)25(23(21)28)35-16-19(17-12-18(38-3)14-29-13-17)24-22(35)15-30-26(31-24)34-9-7-33(2)8-10-34/h5-6,12-16,32H,4,7-11H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| US Patent
| n/a | n/a | 1.61E+3 | n/a | n/a | n/a | n/a | 7.5 | n/a |
Boehringer Ingelheim International GmbH
US Patent
| Assay Description
In a dilution series 10 uL/well of test substance solution are placed in a multiwell plate. The dilution series is selected so that generally a range... |
US Patent US8889684 (2014)
BindingDB Entry DOI: 10.7270/Q2PC313H |
More data for this
Ligand-Target Pair | |
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