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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'kollmann' and Initial = 'cs'   
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36462
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36463
PNG
(3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1
Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)
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n/an/a<2n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36464
PNG
(3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1
Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)
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n/an/a 15n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021695
PNG
(CHEMBL3298195)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NC(C)c2ccc(Br)cc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:29:31:36.37:34,38:37:31.32:34|
Show InChI InChI=1S/C36H36BrF3N8O2/c1-3-41-31(50)35(17-24-7-4-5-8-25(24)18-35)46-33-43-32(42-21(2)22-11-13-27(37)14-12-22)44-34(45-33)48-20-28-16-29(48)19-47(28)30(49)23-9-6-10-26(15-23)36(38,39)40/h4-15,21,28-29H,3,16-20H2,1-2H3,(H,41,50)(H2,42,43,44,45,46)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50156750
PNG
(CHEMBL376506 | DEL-A, 5 | N-methoxy-4-methyl-3-(4-...)
Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCNCC2)N(C)CC(C)(C)C)c1
Show InChI InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)
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n/an/a 18n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021698
PNG
(CHEMBL3298198)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2S(=O)(=O)c1ccccc1OC(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35|
Show InChI InChI=1S/C35H35Cl2F3N8O4S/c1-2-41-30(49)34(17-22-7-3-4-8-23(22)18-34)46-32-43-31(42-14-13-21-11-12-26(36)27(37)15-21)44-33(45-32)47-19-25-16-24(47)20-48(25)53(50,51)29-10-6-5-9-28(29)52-35(38,39)40/h3-12,15,24-25H,2,13-14,16-20H2,1H3,(H,41,49)(H2,42,43,44,45,46)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021697
PNG
(CHEMBL3298197)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35|
Show InChI InChI=1S/C36H35Cl2F3N8O2/c1-2-42-31(51)35(17-23-6-3-4-7-24(23)18-35)47-33-44-32(43-13-12-21-10-11-28(37)29(38)14-21)45-34(46-33)49-20-26-16-27(49)19-48(26)30(50)22-8-5-9-25(15-22)36(39,40)41/h3-11,14-15,26-27H,2,12-13,16-20H2,1H3,(H,42,51)(H2,43,44,45,46,47)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021694
PNG
(CHEMBL3298661)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Cc4ccccc4C3)Nc3nc(NCCc4ccc(Cl)c(Cl)c4)nc(n3)N3CC4CC3CN4S(=O)(=O)c3cccc(c3)C(F)(F)F)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |c:7,THB:49:51:56.57:54,58:57:51.52:54|
Show InChI InChI=1S/C68H76Cl2F3N11O10S3/c1-6-81-56-27-24-50(96(89,90)91)37-52(56)65(2,3)58(81)20-15-21-59-66(4,5)53-38-51(97(92,93)94)25-28-57(53)82(59)33-13-7-8-22-60(85)74-30-11-12-31-75-61(86)67(39-44-16-9-10-17-45(44)40-67)80-63-77-62(76-32-29-43-23-26-54(69)55(70)34-43)78-64(79-63)83-41-48-36-47(83)42-84(48)95(87,88)49-19-14-18-46(35-49)68(71,72)73/h9-10,14-21,23-28,34-35,37-38,47-48H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,74,75,76,77,78,79,80,85,86,89,90,91,92,93,94)/p+1
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n/an/a 28n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021689
PNG
(CHEMBL3298411)
Show SMILES OC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:28:30:35.36:33,37:36:30.31:33|
Show InChI InChI=1S/C34H30Cl2F3N7O3/c35-26-9-8-19(12-27(26)36)10-11-40-30-41-31(44-33(29(48)49)15-21-4-1-2-5-22(21)16-33)43-32(42-30)46-18-24-14-25(46)17-45(24)28(47)20-6-3-7-23(13-20)34(37,38)39/h1-9,12-13,24-25H,10-11,14-18H2,(H,48,49)(H2,40,41,42,43,44)
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n/an/a 37n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021692
PNG
(CHEMBL3298660)
Show SMILES OC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2S(=O)(=O)c1cccc(c1)C(F)(F)F |THB:28:30:35.36:33,37:36:30.31:33|
Show InChI InChI=1S/C33H30Cl2F3N7O4S/c34-26-9-8-19(12-27(26)35)10-11-39-29-40-30(43-32(28(46)47)15-20-4-1-2-5-21(20)16-32)42-31(41-29)44-17-24-14-23(44)18-45(24)50(48,49)25-7-3-6-22(13-25)33(36,37)38/h1-9,12-13,23-24H,10-11,14-18H2,(H,46,47)(H2,39,40,41,42,43)
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n/an/a 65n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021693
PNG
(CHEMBL3297752)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Cc4ccccc4C3)Nc3nc(NCCc4ccc(Cl)c(Cl)c4)nc(n3)N3CC4CC3CN4C(=O)c3cccc(c3)C(F)(F)F)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |c:7,THB:49:51:56.57:54,58:57:51.52:54|
Show InChI InChI=1S/C69H76Cl2F3N11O9S2/c1-6-82-56-27-24-50(95(89,90)91)37-52(56)66(2,3)58(82)20-15-21-59-67(4,5)53-38-51(96(92,93)94)25-28-57(53)83(59)33-13-7-8-22-60(86)75-30-11-12-31-76-62(88)68(39-45-16-9-10-17-46(45)40-68)81-64-78-63(77-32-29-43-23-26-54(70)55(71)34-43)79-65(80-64)85-42-48-36-49(85)41-84(48)61(87)44-18-14-19-47(35-44)69(72,73)74/h9-10,14-21,23-28,34-35,37-38,48-49H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,75,76,77,78,79,80,81,86,88,89,90,91,92,93,94)/p+1
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021696
PNG
(CHEMBL3298196)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(N[C@@H](C)c2ccc(Br)cc2)nc(n1)N1CC2CC1CN2S(=O)(=O)c1ccccc1OC(F)(F)F |r,THB:29:31:36.37:34,38:37:31.32:34|
Show InChI InChI=1S/C35H36BrF3N8O4S/c1-3-40-30(48)34(17-23-8-4-5-9-24(23)18-34)45-32-42-31(41-21(2)22-12-14-25(36)15-13-22)43-33(44-32)46-19-27-16-26(46)20-47(27)52(49,50)29-11-7-6-10-28(29)51-35(37,38)39/h4-15,21,26-27H,3,16-20H2,1-2H3,(H,40,48)(H2,41,42,43,44,45)/t21-,26?,27?/m0/s1
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n/an/a 117n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021700
PNG
(CHEMBL3298406)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(N[C@@H](C)c2ccccc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |r,THB:28:30:35.36:33,37:36:30.31:33|
Show InChI InChI=1S/C36H37F3N8O2/c1-3-40-31(49)35(18-25-12-7-8-13-26(25)19-35)45-33-42-32(41-22(2)23-10-5-4-6-11-23)43-34(44-33)47-21-28-17-29(47)20-46(28)30(48)24-14-9-15-27(16-24)36(37,38)39/h4-16,22,28-29H,3,17-21H2,1-2H3,(H,40,49)(H2,41,42,43,44,45)/t22-,28?,29?/m0/s1
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n/an/a 180n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM36470
PNG
(2-(4-(3,4-Dimethoxyphenylamino)-6-(quinolin-6-ylam...)
Show SMILES COc1ccc(Nc2nc(NC(Cc3c[nH]c4ncccc34)C(N)=O)nc(Nc3ccc4ncccc4c3)n2)cc1OC
Show InChI InChI=1S/C30H28N10O3/c1-42-24-10-8-20(15-25(24)43-2)36-29-38-28(35-19-7-9-22-17(13-19)5-3-11-32-22)39-30(40-29)37-23(26(31)41)14-18-16-34-27-21(18)6-4-12-33-27/h3-13,15-16,23H,14H2,1-2H3,(H2,31,41)(H,33,34)(H3,35,36,37,38,39,40)
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n/an/a 270n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021690
PNG
(CHEMBL3298412)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)N1CC2CC1CN2c1nc(NCCc2ccc(Cl)c(Cl)c2)nc(NC2Cc3ccccc3C2)n1 |TLB:10:12:18.17:15,19:18:13.12:15|
Show InChI InChI=1S/C33H30Cl2F3N7O/c34-27-9-8-19(12-28(27)35)10-11-39-30-41-31(40-24-14-20-4-1-2-5-21(20)15-24)43-32(42-30)45-18-25-16-26(45)17-44(25)29(46)22-6-3-7-23(13-22)33(36,37)38/h1-9,12-13,24-26H,10-11,14-18H2,(H2,39,40,41,42,43)
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n/an/a 358n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021687
PNG
(CHEMBL3298409)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccccc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:28:30:35.36:33,37:36:30.31:33|
Show InChI InChI=1S/C36H37F3N8O2/c1-2-40-31(49)35(19-25-11-6-7-12-26(25)20-35)45-33-42-32(41-16-15-23-9-4-3-5-10-23)43-34(44-33)47-22-28-18-29(47)21-46(28)30(48)24-13-8-14-27(17-24)36(37,38)39/h3-14,17,28-29H,2,15-16,18-22H2,1H3,(H,40,49)(H2,41,42,43,44,45)
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n/an/a 488n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM36466
PNG
(DEL-A, 7 | N2-(2-(1H-Pyrrolo[2,3-b]pyridin-3-yl)et...)
Show SMILES CCCCN(C)c1nc(NCCc2c[nH]c3ncccc23)nc(NCCc2ccccc2OC)n1
Show InChI InChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33)
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n/an/a 1.20E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122749
PNG
(CHEMBL3623144)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1NS(C)(=O)=O |r|
Show InChI InChI=1/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/s2
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM36469
PNG
(DEL-A, 10 | N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorop...)
Show SMILES COc1cc(Nc2nc(NCCc3ccccc3F)nc(Nc3ccc4ncccc4c3)n2)ccc1C
Show InChI InChI=1S/C28H26FN7O/c1-18-9-10-22(17-25(18)37-2)33-28-35-26(31-15-13-19-6-3-4-8-23(19)29)34-27(36-28)32-21-11-12-24-20(16-21)7-5-14-30-24/h3-12,14,16-17H,13,15H2,1-2H3,(H3,31,32,33,34,35,36)
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n/an/a 2.10E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122748
PNG
(CHEMBL3623145)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Cl)s1)-c1ccccc1NS(C)(=O)=O |r|
Show InChI InChI=1/C24H24ClN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)/t16-/s2
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n/an/a 2.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM36468
PNG
(2-(4-(2-Methoxyphenethylamino)-6-(quinolin-6-ylami...)
Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(Nc2ccc3ncccc3c2)n1
Show InChI InChI=1S/C31H30N10O2/c1-43-26-9-3-2-6-19(26)12-15-35-29-39-30(37-22-10-11-24-20(16-22)7-4-13-33-24)41-31(40-29)38-25(27(32)42)17-21-18-36-28-23(21)8-5-14-34-28/h2-11,13-14,16,18,25H,12,15,17H2,1H3,(H2,32,42)(H,34,36)(H3,35,37,38,39,40,41)
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n/an/a 3.70E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM36465
PNG
(2-(4-(Butyl(methyl)amino)-6-(2-methoxyphenethylami...)
Show SMILES CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)n1
Show InChI InChI=1S/C27H35N9O2/c1-4-5-15-36(2)27-34-25(30-14-12-18-9-6-7-11-22(18)38-3)33-26(35-27)32-21(23(28)37)16-19-17-31-24-20(19)10-8-13-29-24/h6-11,13,17,21H,4-5,12,14-16H2,1-3H3,(H2,28,37)(H,29,31)(H2,30,32,33,34,35)
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n/an/a 3.80E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122750
PNG
(CHEMBL3623143)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1NS(C)(=O)=O
Show InChI InChI=1/C24H24BrN3O5S2/c1-26-23(29)18-8-7-15(17-5-3-4-6-19(17)27-35(2,31)32)13-20(18)33-16-11-12-28(14-16)24(30)21-9-10-22(25)34-21/h3-10,13,16,27H,11-12,14H2,1-2H3,(H,26,29)
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n/an/a 3.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM36471
PNG
(DEL-A, 12 | N2-(2-Methoxyphenethyl)-N4-methyl-N6-(...)
Show SMILES CNc1nc(NCCc2ccccc2OC)nc(Nc2ccc3ncccc3c2)n1
Show InChI InChI=1S/C22H23N7O/c1-23-20-27-21(25-13-11-15-6-3-4-8-19(15)30-2)29-22(28-20)26-17-9-10-18-16(14-17)7-5-12-24-18/h3-10,12,14H,11,13H2,1-2H3,(H3,23,25,26,27,28,29)
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n/an/a 5.10E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM36467
PNG
(2-(4-(2-Methoxyphenethylamino)-6-(methyl((S)-1-phe...)
Show SMILES COc1ccccc1CCNc1nc(NC(Cc2c[nH]c3ncccc23)C(N)=O)nc(n1)N(C)[C@@H](C)c1ccccc1
Show InChI InChI=1S/C31H35N9O2/c1-20(21-10-5-4-6-11-21)40(2)31-38-29(34-17-15-22-12-7-8-14-26(22)42-3)37-30(39-31)36-25(27(32)41)18-23-19-35-28-24(23)13-9-16-33-28/h4-14,16,19-20,25H,15,17-18H2,1-3H3,(H2,32,41)(H,33,35)(H2,34,36,37,38,39)/t20-,25?/m0/s1
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n/an/a 6.30E+3n/an/an/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs) which are covalent attachment of encoding double stranded DNA to small-molecule created using a combination...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021686
PNG
(CHEMBL3298408)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCc2ccccc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:27:29:34.35:32,36:35:29.30:32|
Show InChI InChI=1S/C35H35F3N8O2/c1-2-39-30(48)34(17-24-11-6-7-12-25(24)18-34)44-32-41-31(40-19-22-9-4-3-5-10-22)42-33(43-32)46-21-27-16-28(46)20-45(27)29(47)23-13-8-14-26(15-23)35(36,37)38/h3-15,27-28H,2,16-21H2,1H3,(H,39,48)(H2,40,41,42,43,44)
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n/an/a 7.90E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021688
PNG
(CHEMBL3298410)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCC)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:22:24:29.30:27,31:30:24.25:27|
Show InChI InChI=1S/C30H33F3N8O2/c1-3-34-25(43)29(14-19-8-5-6-9-20(19)15-29)39-27-36-26(35-4-2)37-28(38-27)41-17-22-13-23(41)16-40(22)24(42)18-10-7-11-21(12-18)30(31,32)33/h5-12,22-23H,3-4,13-17H2,1-2H3,(H,34,43)(H2,35,36,37,38,39)
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021685
PNG
(CHEMBL3298407)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(N[C@H](C)c2ccccc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |r,THB:28:30:35.36:33,37:36:30.31:33|
Show InChI InChI=1S/C36H37F3N8O2/c1-3-40-31(49)35(18-25-12-7-8-13-26(25)19-35)45-33-42-32(41-22(2)23-10-5-4-6-11-23)43-34(44-33)47-21-28-17-29(47)20-46(28)30(48)24-14-9-15-27(16-24)36(37,38)39/h4-16,22,28-29H,3,17-21H2,1-2H3,(H,40,49)(H2,41,42,43,44,45)/t22-,28?,29?/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021691
PNG
(CHEMBL3298413)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)N1CC2CC1CN2c1nc(NCCc2ccc(Cl)c(Cl)c2)nc(NC2CCCC2)n1 |TLB:10:12:18.17:15,19:18:13.12:15|
Show InChI InChI=1S/C29H30Cl2F3N7O/c30-23-9-8-17(12-24(23)31)10-11-35-26-37-27(36-20-6-1-2-7-20)39-28(38-26)41-16-21-14-22(41)15-40(21)25(42)18-4-3-5-19(13-18)29(32,33)34/h3-5,8-9,12-13,20-22H,1-2,6-7,10-11,14-16H2,(H2,35,36,37,38,39)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Integrin alpha-L/beta-2 (LFA-1)


(Homo sapiens (Human))
BDBM50021699
PNG
(CHEMBL3298405)
Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CCCC1
Show InChI InChI=1S/C27H31Cl2N7O/c1-2-30-23(37)27(16-19-7-3-4-8-20(19)17-27)35-25-32-24(33-26(34-25)36-13-5-6-14-36)31-12-11-18-9-10-21(28)22(29)15-18/h3-4,7-10,15H,2,5-6,11-14,16-17H2,1H3,(H,30,37)(H2,31,32,33,34,35)
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n/an/a 1.29E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...


Bioorg Med Chem 22: 2353-65 (2014)


Article DOI: 10.1016/j.bmc.2014.01.050
BindingDB Entry DOI: 10.7270/Q2Q81FN5
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122747
PNG
(CHEMBL3623146)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(s1)C#N)-c1ccccc1NS(C)(=O)=O |r|
Show InChI InChI=1/C25H24N4O5S2/c1-27-24(30)20-9-7-16(19-5-3-4-6-21(19)28-36(2,32)33)13-22(20)34-17-11-12-29(15-17)25(31)23-10-8-18(14-26)35-23/h3-10,13,17,28H,11-12,15H2,1-2H3,(H,27,30)/t17-/s2
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n/an/a 1.51E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122746
PNG
(CHEMBL3623147)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1C |r|
Show InChI InChI=1/C24H23BrN2O3S/c1-15-5-3-4-6-18(15)16-7-8-19(23(28)26-2)20(13-16)30-17-11-12-27(14-17)24(29)21-9-10-22(25)31-21/h3-10,13,17H,11-12,14H2,1-2H3,(H,26,28)/t17-/s2
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n/an/a 6.46E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122752
PNG
(CHEMBL3623142)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1ccc(Br)s1)-c1cccc(c1)C(O)=O
Show InChI InChI=1/C24H21BrN2O5S/c1-26-22(28)18-6-5-15(14-3-2-4-16(11-14)24(30)31)12-19(18)32-17-9-10-27(13-17)23(29)20-7-8-21(25)33-20/h2-8,11-12,17H,9-10,13H2,1H3,(H,26,28)(H,30,31)
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n/an/a 7.41E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122745
PNG
(CHEMBL3623148)
Show SMILES CNC(=O)c1ccc(cc1O[C@@H]1CCN(C1)C(=O)c1ccc(Br)s1)-c1ccccc1 |r|
Show InChI InChI=1/C23H21BrN2O3S/c1-25-22(27)18-8-7-16(15-5-3-2-4-6-15)13-19(18)29-17-11-12-26(14-17)23(28)20-9-10-21(24)30-20/h2-10,13,17H,11-12,14H2,1H3,(H,25,27)/t17-/s2
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n/an/a>1.00E+5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122754
PNG
(CHEMBL3623140)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1cc(Br)ccc1NC(=O)OC(C)(C)C)-c1cccc(c1)C(O)=O
Show InChI InChI=1/C31H32BrN3O7/c1-31(2,3)42-30(40)34-25-11-9-21(32)16-24(25)28(37)35-13-12-22(17-35)41-26-15-19(8-10-23(26)27(36)33-4)18-6-5-7-20(14-18)29(38)39/h5-11,14-16,22H,12-13,17H2,1-4H3,(H,33,36)(H,34,40)(H,38,39)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122744
PNG
(CHEMBL3623149)
Show SMILES CNC(=O)c1ccccc1OC1CCN(C1)C(=O)c1ccc(Br)s1
Show InChI InChI=1/C17H17BrN2O3S/c1-19-16(21)12-4-2-3-5-13(12)23-11-8-9-20(10-11)17(22)14-6-7-15(18)24-14/h2-7,11H,8-10H2,1H3,(H,19,21)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Branched-chain-amino-acid aminotransferase, mitochondrial


(Homo sapiens (Human))
BDBM50122753
PNG
(CHEMBL3623141)
Show SMILES CNC(=O)c1ccc(cc1OC1CCN(C1)C(=O)c1cc(Br)ccc1N)-c1cccc(c1)C(O)=O
Show InChI InChI=1/C26H24BrN3O5/c1-29-24(31)20-7-5-16(15-3-2-4-17(11-15)26(33)34)12-23(20)35-19-9-10-30(14-19)25(32)21-13-18(27)6-8-22(21)28/h2-8,11-13,19H,9-10,14,28H2,1H3,(H,29,31)(H,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human BCATm after 10 mins by fluorescent assay


ACS Med Chem Lett 6: 919-24 (2015)


BindingDB Entry DOI: 10.7270/Q2GB25T0
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36473
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-19-24(13-14-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
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n/an/an/an/a 2.70E+3n/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36472
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(NCC(C)C)nc(n1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C38H43N9O4/c1-23(2)20-40-35-43-36(42-29(33(48)39-5)18-24-12-15-32-27(17-24)21-50-38(3,4)51-32)45-37(44-35)47-22-41-28-19-26(13-14-31(28)47)34(49)46-16-8-10-25-9-6-7-11-30(25)46/h6-7,9,11-15,17,19,22-23,29H,8,10,16,18,20-21H2,1-5H3,(H,39,48)(H2,40,42,43,44,45)/t29-/m0/s1
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Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36476
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(nc(=O)[nH]1)-n1cnc2ccc(cc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-12-11-22(17-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1
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Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36474
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CCOc1nc(N[C@@H](Cc2ccc3OC(C)(C)OCc3c2)C(=O)NC)nc(n1)-n1cnc2ccc(cc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
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Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM36475
PNG
((S)-3-(2,2-Dimethyl-4H-benzo[d][1,3]dioxin-6-yl)-2...)
Show SMILES CNC(=O)[C@H](Cc1ccc2OC(C)(C)OCc2c1)Nc1nc(nc(=O)[nH]1)-n1cnc2cc(ccc12)C(=O)N1CCCc2ccccc12
Show InChI InChI=1S/C34H34N8O5/c1-34(2)46-18-23-15-20(10-13-28(23)47-34)16-25(29(43)35-3)37-31-38-32(40-33(45)39-31)42-19-36-24-17-22(11-12-27(24)42)30(44)41-14-6-8-21-7-4-5-9-26(21)41/h4-5,7,9-13,15,17,19,25H,6,8,14,16,18H2,1-3H3,(H,35,43)(H2,37,38,39,40,45)/t25-/m0/s1
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n/an/an/an/a 5.20E+3n/an/a9.516



Praecis Pharmaceuticals



Assay Description
Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...


Nat Chem Biol 5: 647-54 (2009)


Article DOI: 10.1038/nchembio.211
BindingDB Entry DOI: 10.7270/Q2MP51NX
More data for this
Ligand-Target Pair