Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50045572 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 |
|---|
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM36516
(4-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morp...)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1 Show InChI InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 0.610 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068574
(CHEMBL3402355)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(-8.97,-12.95,;-7.9,-12.33,;-7.9,-10.79,;-9.23,-10.02,;-9.23,-8.47,;-8.16,-7.86,;-10.56,-7.7,;-10.56,-6.16,;-11.89,-5.39,;-13.23,-6.16,;-13.23,-7.7,;-11.9,-8.47,;-14.56,-5.38,;-14.56,-4.15,;-15.63,-6,;-15.62,-4.77,;-6.57,-10.02,;-5.23,-10.8,;-5.24,-12.34,;-6.57,-13.1,;-6.57,-14.64,;-7.91,-15.41,;-7.91,-16.95,;-8.97,-17.57,;-6.57,-17.72,;-6.57,-18.96,;-5.24,-16.95,;-3.9,-17.72,;-2.57,-16.95,;-1.23,-17.71,;.1,-16.94,;.09,-15.4,;-1.24,-14.63,;-2.57,-15.41,;1.42,-14.62,;2.49,-15.23,;1.42,-13.08,;2.74,-12.3,;2.73,-10.76,;1.39,-10,;.07,-10.78,;.08,-12.32,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;-5.24,-15.41,)| Show InChI InChI=1S/C55H49N7O8S/c1-31-39(7-6-8-44(31)59-50(65)32-9-13-34(14-10-32)55(2,3)4)45-30-60(5)52(67)49(58-45)56-35-15-11-33(12-16-35)51(66)61-23-25-62(26-24-61)54(71)57-36-17-20-40(43(27-36)53(68)69)48-41-21-18-37(63)28-46(41)70-47-29-38(64)19-22-42(47)48/h6-22,27-30,63H,23-26H2,1-5H3,(H,56,58)(H,57,71)(H,59,65)(H,68,69) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.610 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068542
(CHEMBL3400826)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(-1.18,-23.55,;-1.18,-22.32,;-2.52,-21.55,;-3.85,-22.32,;-5.18,-21.55,;-5.18,-20.32,;-6.52,-22.32,;-7.85,-21.55,;-9.19,-22.32,;-9.18,-23.86,;-7.85,-24.63,;-6.52,-23.86,;-10.52,-24.64,;-11.59,-24.02,;-10.51,-25.87,;-11.58,-25.26,;-2.52,-20.01,;-1.19,-19.24,;.15,-20,;.15,-21.54,;1.49,-22.31,;1.49,-23.85,;2.83,-24.61,;2.83,-25.85,;4.16,-23.84,;5.23,-24.45,;4.16,-22.3,;5.49,-21.52,;5.48,-19.98,;6.81,-19.2,;6.8,-17.66,;5.46,-16.9,;4.13,-17.68,;4.14,-19.22,;5.44,-15.36,;6.51,-14.74,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;2.82,-21.54,)| Show InChI InChI=1S/C54H49N7O8S/c1-30-38(8-6-9-43(30)60-50(65)32-10-14-33(15-11-32)54(2,3)4)44-29-61(5)51(66)48(59-44)57-34-16-12-31(13-17-34)49(64)55-24-7-25-56-53(70)58-35-18-21-39(42(26-35)52(67)68)47-40-22-19-36(62)27-45(40)69-46-28-37(63)20-23-41(46)47/h6,8-23,26-29,62H,7,24-25H2,1-5H3,(H,55,64)(H,57,59)(H,60,65)(H,67,68)(H2,56,58,70) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068543
(CHEMBL3402353)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(15.83,-15.08,;14.75,-14.48,;14.73,-12.94,;16.05,-12.15,;16.02,-10.61,;14.95,-10.01,;17.35,-9.81,;17.32,-8.27,;18.64,-7.48,;19.99,-8.23,;20.01,-9.77,;18.69,-10.56,;21.31,-7.44,;21.29,-6.21,;22.39,-8.04,;22.37,-6.81,;13.38,-12.19,;12.06,-12.98,;12.09,-14.52,;13.43,-15.27,;13.45,-16.81,;14.8,-17.56,;14.82,-19.1,;15.89,-19.71,;13.5,-19.89,;13.51,-21.12,;12.15,-19.14,;10.83,-19.93,;9.48,-19.17,;8.16,-19.96,;6.81,-19.2,;6.8,-17.66,;8.12,-16.88,;9.47,-17.63,;5.46,-16.9,;4.4,-17.53,;5.44,-15.36,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;12.13,-17.6,)| Show InChI InChI=1S/C55H51N7O8S/c1-31-39(9-8-10-44(31)61-51(66)33-11-15-34(16-12-33)55(2,3)4)45-30-62(5)52(67)49(60-45)58-35-17-13-32(14-18-35)50(65)56-25-6-7-26-57-54(71)59-36-19-22-40(43(27-36)53(68)69)48-41-23-20-37(63)28-46(41)70-47-29-38(64)21-24-42(47)48/h8-24,27-30,63H,6-7,25-26H2,1-5H3,(H,56,65)(H,58,60)(H,61,66)(H,68,69)(H2,57,59,71) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068595
(CHEMBL3402356)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOC(CNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)C2)n1 |(-1.21,-23.53,;-1.21,-22.3,;-2.54,-21.53,;-3.88,-22.29,;-5.21,-21.52,;-5.21,-20.29,;-6.55,-22.28,;-7.88,-21.51,;-9.22,-22.28,;-9.22,-23.82,;-7.89,-24.59,;-6.55,-23.82,;-10.56,-24.59,;-11.62,-23.97,;-10.56,-25.82,;-11.62,-25.2,;-2.54,-19.99,;-1.21,-19.22,;.13,-19.99,;.12,-21.53,;1.46,-22.3,;1.46,-23.84,;2.79,-24.61,;2.79,-25.84,;4.12,-23.84,;5.19,-24.46,;4.12,-22.3,;5.46,-21.53,;5.46,-19.99,;6.79,-19.21,;6.78,-17.67,;5.44,-16.91,;4.11,-17.68,;4.12,-19.22,;5.44,-15.37,;6.5,-14.75,;4.1,-14.6,;2.77,-15.38,;1.43,-14.62,;1.42,-13.08,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;4.09,-13.06,;2.79,-21.53,)| Show InChI InChI=1S/C56H51N7O9S/c1-31-40(7-6-8-45(31)61-51(66)32-9-13-34(14-10-32)56(2,3)4)46-30-62(5)53(68)50(60-46)58-35-15-11-33(12-16-35)52(67)63-23-24-71-39(29-63)28-57-55(73)59-36-17-20-41(44(25-36)54(69)70)49-42-21-18-37(64)26-47(42)72-48-27-38(65)19-22-43(48)49/h6-22,25-27,30,39,64H,23-24,28-29H2,1-5H3,(H,58,60)(H,61,66)(H,69,70)(H2,57,59,73) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068541
(CHEMBL3400825)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(14.47,-12.78,;13.4,-12.18,;13.37,-10.64,;14.7,-9.85,;14.67,-8.31,;13.59,-7.71,;15.99,-7.51,;15.97,-5.97,;17.29,-5.18,;18.63,-5.93,;18.66,-7.47,;17.34,-8.26,;19.96,-5.14,;19.94,-3.91,;21.03,-5.74,;21.01,-4.51,;12.03,-9.89,;10.71,-10.68,;10.73,-12.22,;12.08,-12.97,;12.1,-14.51,;13.44,-15.26,;13.46,-16.8,;14.54,-17.41,;12.14,-17.59,;12.16,-18.82,;10.8,-16.84,;9.47,-17.63,;8.13,-16.87,;6.8,-17.66,;5.46,-16.9,;5.44,-15.36,;6.77,-14.58,;8.11,-15.33,;4.1,-14.6,;3.04,-15.23,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;10.78,-15.3,)| Show InChI InChI=1S/C53H47N7O8S/c1-29-37(7-6-8-42(29)59-49(64)31-9-13-32(14-10-31)53(2,3)4)43-28-60(5)50(65)47(58-43)56-33-15-11-30(12-16-33)48(63)54-23-24-55-52(69)57-34-17-20-38(41(25-34)51(66)67)46-39-21-18-35(61)26-44(39)68-45-27-36(62)19-22-40(45)46/h6-22,25-28,61H,23-24H2,1-5H3,(H,54,63)(H,56,58)(H,59,64)(H,66,67)(H2,55,57,69) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068544
(CHEMBL3402354)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCOCCOCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(18.54,-19.68,;17.46,-19.08,;17.44,-17.54,;18.76,-16.75,;18.73,-15.21,;17.66,-14.61,;20.05,-14.41,;20.03,-12.87,;21.35,-12.08,;22.7,-12.83,;22.72,-14.37,;21.4,-15.16,;24.02,-12.04,;24,-10.81,;25.1,-12.64,;25.08,-11.41,;16.09,-16.79,;14.77,-17.58,;14.8,-19.12,;16.14,-19.87,;16.16,-21.41,;17.51,-22.16,;17.53,-23.7,;18.6,-24.31,;16.2,-24.49,;16.22,-25.72,;14.86,-23.74,;13.53,-24.53,;12.19,-23.77,;10.87,-24.56,;9.52,-23.8,;9.51,-22.26,;10.83,-21.48,;12.17,-22.23,;8.17,-21.5,;7.11,-22.13,;8.15,-19.96,;6.81,-19.2,;6.8,-17.66,;5.46,-16.9,;5.44,-15.36,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;14.84,-22.2,)| Show InChI InChI=1S/C57H55N7O10S/c1-33-41(7-6-8-46(33)63-53(68)35-9-13-36(14-10-35)57(2,3)4)47-32-64(5)54(69)51(62-47)60-37-15-11-34(12-16-37)52(67)58-23-25-72-27-28-73-26-24-59-56(75)61-38-17-20-42(45(29-38)55(70)71)50-43-21-18-39(65)30-48(43)74-49-31-40(66)19-22-44(49)50/h6-22,29-32,65H,23-28H2,1-5H3,(H,58,67)(H,60,62)(H,63,68)(H,70,71)(H2,59,61,75) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068574
(CHEMBL3402355)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(-8.97,-12.95,;-7.9,-12.33,;-7.9,-10.79,;-9.23,-10.02,;-9.23,-8.47,;-8.16,-7.86,;-10.56,-7.7,;-10.56,-6.16,;-11.89,-5.39,;-13.23,-6.16,;-13.23,-7.7,;-11.9,-8.47,;-14.56,-5.38,;-14.56,-4.15,;-15.63,-6,;-15.62,-4.77,;-6.57,-10.02,;-5.23,-10.8,;-5.24,-12.34,;-6.57,-13.1,;-6.57,-14.64,;-7.91,-15.41,;-7.91,-16.95,;-8.97,-17.57,;-6.57,-17.72,;-6.57,-18.96,;-5.24,-16.95,;-3.9,-17.72,;-2.57,-16.95,;-1.23,-17.71,;.1,-16.94,;.09,-15.4,;-1.24,-14.63,;-2.57,-15.41,;1.42,-14.62,;2.49,-15.23,;1.42,-13.08,;2.74,-12.3,;2.73,-10.76,;1.39,-10,;.07,-10.78,;.08,-12.32,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;-5.24,-15.41,)| Show InChI InChI=1S/C55H49N7O8S/c1-31-39(7-6-8-44(31)59-50(65)32-9-13-34(14-10-32)55(2,3)4)45-30-60(5)52(67)49(58-45)56-35-15-11-33(12-16-35)51(66)61-23-25-62(26-24-61)54(71)57-36-17-20-40(43(27-36)53(68)69)48-41-21-18-37(63)28-46(41)70-47-29-38(64)19-22-42(47)48/h6-22,27-30,63H,23-26H2,1-5H3,(H,56,58)(H,57,71)(H,59,65)(H,68,69) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM36516
(4-(tert-Butyl)-N-(2-methyl-3-(4-methyl-6-((4-(morp...)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOCC2)n1 Show InChI InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068543
(CHEMBL3402353)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(15.83,-15.08,;14.75,-14.48,;14.73,-12.94,;16.05,-12.15,;16.02,-10.61,;14.95,-10.01,;17.35,-9.81,;17.32,-8.27,;18.64,-7.48,;19.99,-8.23,;20.01,-9.77,;18.69,-10.56,;21.31,-7.44,;21.29,-6.21,;22.39,-8.04,;22.37,-6.81,;13.38,-12.19,;12.06,-12.98,;12.09,-14.52,;13.43,-15.27,;13.45,-16.81,;14.8,-17.56,;14.82,-19.1,;15.89,-19.71,;13.5,-19.89,;13.51,-21.12,;12.15,-19.14,;10.83,-19.93,;9.48,-19.17,;8.16,-19.96,;6.81,-19.2,;6.8,-17.66,;8.12,-16.88,;9.47,-17.63,;5.46,-16.9,;4.4,-17.53,;5.44,-15.36,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;12.13,-17.6,)| Show InChI InChI=1S/C55H51N7O8S/c1-31-39(9-8-10-44(31)61-51(66)33-11-15-34(16-12-33)55(2,3)4)45-30-62(5)52(67)49(60-45)58-35-17-13-32(14-18-35)50(65)56-25-6-7-26-57-54(71)59-36-19-22-40(43(27-36)53(68)69)48-41-23-20-37(63)28-46(41)70-47-29-38(64)21-24-42(47)48/h8-24,27-30,63H,6-7,25-26H2,1-5H3,(H,56,65)(H,58,60)(H,61,66)(H,68,69)(H2,57,59,71) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 189 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068542
(CHEMBL3400826)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(-1.18,-23.55,;-1.18,-22.32,;-2.52,-21.55,;-3.85,-22.32,;-5.18,-21.55,;-5.18,-20.32,;-6.52,-22.32,;-7.85,-21.55,;-9.19,-22.32,;-9.18,-23.86,;-7.85,-24.63,;-6.52,-23.86,;-10.52,-24.64,;-11.59,-24.02,;-10.51,-25.87,;-11.58,-25.26,;-2.52,-20.01,;-1.19,-19.24,;.15,-20,;.15,-21.54,;1.49,-22.31,;1.49,-23.85,;2.83,-24.61,;2.83,-25.85,;4.16,-23.84,;5.23,-24.45,;4.16,-22.3,;5.49,-21.52,;5.48,-19.98,;6.81,-19.2,;6.8,-17.66,;5.46,-16.9,;4.13,-17.68,;4.14,-19.22,;5.44,-15.36,;6.51,-14.74,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;2.82,-21.54,)| Show InChI InChI=1S/C54H49N7O8S/c1-30-38(8-6-9-43(30)60-50(65)32-10-14-33(15-11-32)54(2,3)4)44-29-61(5)51(66)48(59-44)57-34-16-12-31(13-17-34)49(64)55-24-7-25-56-53(70)58-35-18-21-39(42(26-35)52(67)68)47-40-22-19-36(62)27-45(40)69-46-28-37(63)20-23-41(46)47/h6,8-23,26-29,62H,7,24-25H2,1-5H3,(H,55,64)(H,57,59)(H,60,65)(H,67,68)(H2,56,58,70) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 208 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068541
(CHEMBL3400825)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(14.47,-12.78,;13.4,-12.18,;13.37,-10.64,;14.7,-9.85,;14.67,-8.31,;13.59,-7.71,;15.99,-7.51,;15.97,-5.97,;17.29,-5.18,;18.63,-5.93,;18.66,-7.47,;17.34,-8.26,;19.96,-5.14,;19.94,-3.91,;21.03,-5.74,;21.01,-4.51,;12.03,-9.89,;10.71,-10.68,;10.73,-12.22,;12.08,-12.97,;12.1,-14.51,;13.44,-15.26,;13.46,-16.8,;14.54,-17.41,;12.14,-17.59,;12.16,-18.82,;10.8,-16.84,;9.47,-17.63,;8.13,-16.87,;6.8,-17.66,;5.46,-16.9,;5.44,-15.36,;6.77,-14.58,;8.11,-15.33,;4.1,-14.6,;3.04,-15.23,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;10.78,-15.3,)| Show InChI InChI=1S/C53H47N7O8S/c1-29-37(7-6-8-42(29)59-49(64)31-9-13-32(14-10-31)53(2,3)4)43-28-60(5)50(65)47(58-43)56-33-15-11-30(12-16-33)48(63)54-23-24-55-52(69)57-34-17-20-38(41(25-34)51(66)67)46-39-21-18-35(61)26-44(39)68-45-27-36(62)19-22-40(45)46/h6-22,25-28,61H,23-24H2,1-5H3,(H,54,63)(H,56,58)(H,59,64)(H,66,67)(H2,55,57,69) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068544
(CHEMBL3402354)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCOCCOCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(18.54,-19.68,;17.46,-19.08,;17.44,-17.54,;18.76,-16.75,;18.73,-15.21,;17.66,-14.61,;20.05,-14.41,;20.03,-12.87,;21.35,-12.08,;22.7,-12.83,;22.72,-14.37,;21.4,-15.16,;24.02,-12.04,;24,-10.81,;25.1,-12.64,;25.08,-11.41,;16.09,-16.79,;14.77,-17.58,;14.8,-19.12,;16.14,-19.87,;16.16,-21.41,;17.51,-22.16,;17.53,-23.7,;18.6,-24.31,;16.2,-24.49,;16.22,-25.72,;14.86,-23.74,;13.53,-24.53,;12.19,-23.77,;10.87,-24.56,;9.52,-23.8,;9.51,-22.26,;10.83,-21.48,;12.17,-22.23,;8.17,-21.5,;7.11,-22.13,;8.15,-19.96,;6.81,-19.2,;6.8,-17.66,;5.46,-16.9,;5.44,-15.36,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;14.84,-22.2,)| Show InChI InChI=1S/C57H55N7O10S/c1-33-41(7-6-8-46(33)63-53(68)35-9-13-36(14-10-35)57(2,3)4)47-32-64(5)54(69)51(62-47)60-37-15-11-34(12-16-37)52(67)58-23-25-72-27-28-73-26-24-59-56(75)61-38-17-20-42(45(29-38)55(70)71)50-43-21-18-39(65)30-48(43)74-49-31-40(66)19-22-44(49)50/h6-22,29-32,65H,23-28H2,1-5H3,(H,58,67)(H,60,62)(H,63,68)(H,70,71)(H2,59,61,75) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 305 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068595
(CHEMBL3402356)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOC(CNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)C2)n1 |(-1.21,-23.53,;-1.21,-22.3,;-2.54,-21.53,;-3.88,-22.29,;-5.21,-21.52,;-5.21,-20.29,;-6.55,-22.28,;-7.88,-21.51,;-9.22,-22.28,;-9.22,-23.82,;-7.89,-24.59,;-6.55,-23.82,;-10.56,-24.59,;-11.62,-23.97,;-10.56,-25.82,;-11.62,-25.2,;-2.54,-19.99,;-1.21,-19.22,;.13,-19.99,;.12,-21.53,;1.46,-22.3,;1.46,-23.84,;2.79,-24.61,;2.79,-25.84,;4.12,-23.84,;5.19,-24.46,;4.12,-22.3,;5.46,-21.53,;5.46,-19.99,;6.79,-19.21,;6.78,-17.67,;5.44,-16.91,;4.11,-17.68,;4.12,-19.22,;5.44,-15.37,;6.5,-14.75,;4.1,-14.6,;2.77,-15.38,;1.43,-14.62,;1.42,-13.08,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;4.09,-13.06,;2.79,-21.53,)| Show InChI InChI=1S/C56H51N7O9S/c1-31-40(7-6-8-45(31)61-51(66)32-9-13-34(14-10-32)56(2,3)4)46-30-62(5)53(68)50(60-46)58-35-15-11-33(12-16-35)52(67)63-23-24-71-39(29-63)28-57-55(73)59-36-17-20-41(44(25-36)54(69)70)49-42-21-18-37(64)26-47(42)72-48-27-38(65)19-22-43(48)49/h6-22,25-27,30,39,64H,23-24,28-29H2,1-5H3,(H,58,60)(H,61,66)(H,69,70)(H2,57,59,73) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 350 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068603
(CHEMBL3402357)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2cccc(NC(C)=O)c2)CC1 Show InChI InChI=1S/C21H26N4O2/c1-16(26)22-19-4-3-5-20(14-19)23-21(27)18-8-6-17(7-9-18)15-25-12-10-24(2)11-13-25/h3-9,14H,10-13,15H2,1-2H3,(H,22,26)(H,23,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-labeled Srctide peptide substrate and ATP |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068574
(CHEMBL3402355)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCN(CC2)C(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(-8.97,-12.95,;-7.9,-12.33,;-7.9,-10.79,;-9.23,-10.02,;-9.23,-8.47,;-8.16,-7.86,;-10.56,-7.7,;-10.56,-6.16,;-11.89,-5.39,;-13.23,-6.16,;-13.23,-7.7,;-11.9,-8.47,;-14.56,-5.38,;-14.56,-4.15,;-15.63,-6,;-15.62,-4.77,;-6.57,-10.02,;-5.23,-10.8,;-5.24,-12.34,;-6.57,-13.1,;-6.57,-14.64,;-7.91,-15.41,;-7.91,-16.95,;-8.97,-17.57,;-6.57,-17.72,;-6.57,-18.96,;-5.24,-16.95,;-3.9,-17.72,;-2.57,-16.95,;-1.23,-17.71,;.1,-16.94,;.09,-15.4,;-1.24,-14.63,;-2.57,-15.41,;1.42,-14.62,;2.49,-15.23,;1.42,-13.08,;2.74,-12.3,;2.73,-10.76,;1.39,-10,;.07,-10.78,;.08,-12.32,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;-5.24,-15.41,)| Show InChI InChI=1S/C55H49N7O8S/c1-31-39(7-6-8-44(31)59-50(65)32-9-13-34(14-10-32)55(2,3)4)45-30-60(5)52(67)49(58-45)56-35-15-11-33(12-16-35)51(66)61-23-25-62(26-24-61)54(71)57-36-17-20-40(43(27-36)53(68)69)48-41-21-18-37(63)28-46(41)70-47-29-38(64)19-22-42(47)48/h6-22,27-30,63H,23-26H2,1-5H3,(H,56,58)(H,57,71)(H,59,65)(H,68,69) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068544
(CHEMBL3402354)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCOCCOCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(18.54,-19.68,;17.46,-19.08,;17.44,-17.54,;18.76,-16.75,;18.73,-15.21,;17.66,-14.61,;20.05,-14.41,;20.03,-12.87,;21.35,-12.08,;22.7,-12.83,;22.72,-14.37,;21.4,-15.16,;24.02,-12.04,;24,-10.81,;25.1,-12.64,;25.08,-11.41,;16.09,-16.79,;14.77,-17.58,;14.8,-19.12,;16.14,-19.87,;16.16,-21.41,;17.51,-22.16,;17.53,-23.7,;18.6,-24.31,;16.2,-24.49,;16.22,-25.72,;14.86,-23.74,;13.53,-24.53,;12.19,-23.77,;10.87,-24.56,;9.52,-23.8,;9.51,-22.26,;10.83,-21.48,;12.17,-22.23,;8.17,-21.5,;7.11,-22.13,;8.15,-19.96,;6.81,-19.2,;6.8,-17.66,;5.46,-16.9,;5.44,-15.36,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;14.84,-22.2,)| Show InChI InChI=1S/C57H55N7O10S/c1-33-41(7-6-8-46(33)63-53(68)35-9-13-36(14-10-35)57(2,3)4)47-32-64(5)54(69)51(62-47)60-37-15-11-34(12-16-37)52(67)58-23-25-72-27-28-73-26-24-59-56(75)61-38-17-20-42(45(29-38)55(70)71)50-43-21-18-39(65)30-48(43)74-49-31-40(66)19-22-44(49)50/h6-22,29-32,65H,23-28H2,1-5H3,(H,58,67)(H,60,62)(H,63,68)(H,70,71)(H2,59,61,75) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 8.80 | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068543
(CHEMBL3402353)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(15.83,-15.08,;14.75,-14.48,;14.73,-12.94,;16.05,-12.15,;16.02,-10.61,;14.95,-10.01,;17.35,-9.81,;17.32,-8.27,;18.64,-7.48,;19.99,-8.23,;20.01,-9.77,;18.69,-10.56,;21.31,-7.44,;21.29,-6.21,;22.39,-8.04,;22.37,-6.81,;13.38,-12.19,;12.06,-12.98,;12.09,-14.52,;13.43,-15.27,;13.45,-16.81,;14.8,-17.56,;14.82,-19.1,;15.89,-19.71,;13.5,-19.89,;13.51,-21.12,;12.15,-19.14,;10.83,-19.93,;9.48,-19.17,;8.16,-19.96,;6.81,-19.2,;6.8,-17.66,;8.12,-16.88,;9.47,-17.63,;5.46,-16.9,;4.4,-17.53,;5.44,-15.36,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;12.13,-17.6,)| Show InChI InChI=1S/C55H51N7O8S/c1-31-39(9-8-10-44(31)61-51(66)33-11-15-34(16-12-33)55(2,3)4)45-30-62(5)52(67)49(60-45)58-35-17-13-32(14-18-35)50(65)56-25-6-7-26-57-54(71)59-36-19-22-40(43(27-36)53(68)69)48-41-23-20-37(63)28-46(41)70-47-29-38(64)21-24-42(47)48/h8-24,27-30,63H,6-7,25-26H2,1-5H3,(H,56,65)(H,58,60)(H,61,66)(H,68,69)(H2,57,59,71) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 5.5 | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068542
(CHEMBL3400826)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(-1.18,-23.55,;-1.18,-22.32,;-2.52,-21.55,;-3.85,-22.32,;-5.18,-21.55,;-5.18,-20.32,;-6.52,-22.32,;-7.85,-21.55,;-9.19,-22.32,;-9.18,-23.86,;-7.85,-24.63,;-6.52,-23.86,;-10.52,-24.64,;-11.59,-24.02,;-10.51,-25.87,;-11.58,-25.26,;-2.52,-20.01,;-1.19,-19.24,;.15,-20,;.15,-21.54,;1.49,-22.31,;1.49,-23.85,;2.83,-24.61,;2.83,-25.85,;4.16,-23.84,;5.23,-24.45,;4.16,-22.3,;5.49,-21.52,;5.48,-19.98,;6.81,-19.2,;6.8,-17.66,;5.46,-16.9,;4.13,-17.68,;4.14,-19.22,;5.44,-15.36,;6.51,-14.74,;4.1,-14.6,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;2.82,-21.54,)| Show InChI InChI=1S/C54H49N7O8S/c1-30-38(8-6-9-43(30)60-50(65)32-10-14-33(15-11-32)54(2,3)4)44-29-61(5)51(66)48(59-44)57-34-16-12-31(13-17-34)49(64)55-24-7-25-56-53(70)58-35-18-21-39(42(26-35)52(67)68)47-40-22-19-36(62)27-45(40)69-46-28-37(63)20-23-41(46)47/h6,8-23,26-29,62H,7,24-25H2,1-5H3,(H,55,64)(H,57,59)(H,60,65)(H,67,68)(H2,56,58,70) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068595
(CHEMBL3402356)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)N2CCOC(CNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)C2)n1 |(-1.21,-23.53,;-1.21,-22.3,;-2.54,-21.53,;-3.88,-22.29,;-5.21,-21.52,;-5.21,-20.29,;-6.55,-22.28,;-7.88,-21.51,;-9.22,-22.28,;-9.22,-23.82,;-7.89,-24.59,;-6.55,-23.82,;-10.56,-24.59,;-11.62,-23.97,;-10.56,-25.82,;-11.62,-25.2,;-2.54,-19.99,;-1.21,-19.22,;.13,-19.99,;.12,-21.53,;1.46,-22.3,;1.46,-23.84,;2.79,-24.61,;2.79,-25.84,;4.12,-23.84,;5.19,-24.46,;4.12,-22.3,;5.46,-21.53,;5.46,-19.99,;6.79,-19.21,;6.78,-17.67,;5.44,-16.91,;4.11,-17.68,;4.12,-19.22,;5.44,-15.37,;6.5,-14.75,;4.1,-14.6,;2.77,-15.38,;1.43,-14.62,;1.42,-13.08,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;4.09,-13.06,;2.79,-21.53,)| Show InChI InChI=1S/C56H51N7O9S/c1-31-40(7-6-8-45(31)61-51(66)32-9-13-34(14-10-32)56(2,3)4)46-30-62(5)53(68)50(60-46)58-35-15-11-33(12-16-35)52(67)63-23-24-71-39(29-63)28-57-55(73)59-36-17-20-41(44(25-36)54(69)70)49-42-21-18-37(64)26-47(42)72-48-27-38(65)19-22-43(48)49/h6-22,25-27,30,39,64H,23-24,28-29H2,1-5H3,(H,58,60)(H,61,66)(H,69,70)(H2,57,59,73) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 3.80 | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50068541
(CHEMBL3400825)Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1cn(C)c(=O)c(Nc2ccc(cc2)C(=O)NCCNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)n1 |(14.47,-12.78,;13.4,-12.18,;13.37,-10.64,;14.7,-9.85,;14.67,-8.31,;13.59,-7.71,;15.99,-7.51,;15.97,-5.97,;17.29,-5.18,;18.63,-5.93,;18.66,-7.47,;17.34,-8.26,;19.96,-5.14,;19.94,-3.91,;21.03,-5.74,;21.01,-4.51,;12.03,-9.89,;10.71,-10.68,;10.73,-12.22,;12.08,-12.97,;12.1,-14.51,;13.44,-15.26,;13.46,-16.8,;14.54,-17.41,;12.14,-17.59,;12.16,-18.82,;10.8,-16.84,;9.47,-17.63,;8.13,-16.87,;6.8,-17.66,;5.46,-16.9,;5.44,-15.36,;6.77,-14.58,;8.11,-15.33,;4.1,-14.6,;3.04,-15.23,;4.09,-13.06,;2.75,-12.3,;2.74,-10.76,;1.39,-10,;1.38,-8.46,;2.44,-7.84,;.04,-7.7,;.03,-6.16,;1.35,-5.38,;1.34,-3.84,;0,-3.08,;-1.32,-3.86,;-1.31,-5.4,;-2.66,-3.1,;-2.67,-2.07,;-3.73,-3.73,;,-1.54,;1.31,-.77,;2.67,-1.54,;4,-.77,;4,.77,;5.07,1.39,;2.67,1.54,;1.31,.77,;,1.54,;-1.33,.77,;-2.67,1.54,;-4,.77,;-5.07,1.39,;-4,-.77,;-2.67,-1.54,;-1.33,-.77,;10.78,-15.3,)| Show InChI InChI=1S/C53H47N7O8S/c1-29-37(7-6-8-42(29)59-49(64)31-9-13-32(14-10-31)53(2,3)4)43-28-60(5)50(65)47(58-43)56-33-15-11-30(12-16-33)48(63)54-23-24-55-52(69)57-34-17-20-38(41(25-34)51(66)67)46-39-21-18-35(61)26-44(39)68-45-27-36(62)19-22-40(45)46/h6-22,25-28,61H,23-24H2,1-5H3,(H,54,63)(H,56,58)(H,59,64)(H,66,67)(H2,55,57,69) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 6.10 | n/a | n/a | n/a | n/a | n/a |
Carna Biosciences, Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to biotinylated and unactivated BTK (unknown origin) incubated for 1 hr by TR-FRET assay |
Bioorg Med Chem Lett 25: 2033-6 (2015)
Article DOI: 10.1016/j.bmcl.2015.04.001
BindingDB Entry DOI: 10.7270/Q2VX0J60 |
More data for this
Ligand-Target Pair | |
Search and Browse
