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Compile Data Set for Download or QSAR

Found 301 hits with Last Name = 'lark' and Initial = 'ma'   
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
Cathepsin K


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.260n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002402
PNG
(CHEMBL194643)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
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0.430n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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0.560n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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0.570n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50084650
PNG
(CHEMBL177914 | {(S)-1-[(S)-1-Formyl-2-(4-hydroxy-p...)
Show SMILES Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C=O)cc1
Show InChI InChI=1S/C26H26N2O5/c29-17-22(15-20-11-13-23(30)14-12-20)27-25(31)24(16-19-7-3-1-4-8-19)28-26(32)33-18-21-9-5-2-6-10-21/h1-14,17,22,24,30H,15-16,18H2,(H,27,31)(H,28,32)/t22-,24-/m0/s1
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0.740n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034711
PNG
((1R,2S)-2-(1H-Imidazol-4-yl)-1-methyl-propylamine ...)
Show SMILES C[C@@H](N)[C@H](C)c1cnc[nH]1
Show InChI InChI=1S/C7H13N3/c1-5(6(2)8)7-3-9-4-10-7/h3-6H,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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0.870n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002366
PNG
(CHEMBL433985)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
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0.890n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002400
PNG
(CHEMBL382286)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C28H32N4O5S/c1-19(2)17-24(31-27(34)22-12-7-10-20-9-3-4-11-21(20)22)28(35)30-23-13-8-16-32(18-25(23)33)38(36,37)26-14-5-6-15-29-26/h3-7,9-12,14-15,19,23-24H,8,13,16-18H2,1-2H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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1.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002367
PNG
(CHEMBL407633)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H28N4O6S/c34-24-19-33(40(37,38)27-14-6-7-15-30-27)16-8-12-22(24)31-28(35)23(17-20-9-2-1-3-10-20)32-29(36)26-18-21-11-4-5-13-25(21)39-26/h1-7,9-11,13-15,18,22-23H,8,12,16-17,19H2,(H,31,35)(H,32,36)/t22-,23-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002399
PNG
(CHEMBL197958)
Show SMILES CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C=O
Show InChI InChI=1S/C27H29N3O4S/c1-3-18(2)26(30-35(33,34)25-14-8-11-19-9-4-6-12-23(19)25)27(32)29-22(17-31)16-21-15-20-10-5-7-13-24(20)28-21/h4-15,17-18,22,26,28,30H,3,16H2,1-2H3,(H,29,32)/t18?,22-,26-/m0/s1
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2n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034708
PNG
(4-((2R,3S)-2-Methyl-pyrrolidin-3-yl)-1H-imidazole ...)
Show SMILES C[C@H]1NCC[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c1-6-7(2-3-10-6)8-4-9-5-11-8/h4-7,10H,2-3H2,1H3,(H,9,11)/t6-,7+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034708
PNG
(4-((2R,3S)-2-Methyl-pyrrolidin-3-yl)-1H-imidazole ...)
Show SMILES C[C@H]1NCC[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c1-6-7(2-3-10-6)8-4-9-5-11-8/h4-7,10H,2-3H2,1H3,(H,9,11)/t6-,7+/m1/s1
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2.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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3.10n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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4.30n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002366
PNG
(CHEMBL433985)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
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5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002400
PNG
(CHEMBL382286)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C28H32N4O5S/c1-19(2)17-24(31-27(34)22-12-7-10-20-9-3-4-11-21(20)22)28(35)30-23-13-8-16-32(18-25(23)33)38(36,37)26-14-5-6-15-29-26/h3-7,9-12,14-15,19,23-24H,8,13,16-18H2,1-2H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50002398
PNG
(CHEMBL196023)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-22(31-26(34)20-10-5-8-19-9-6-14-29-25(19)20)27(35)30-21-11-7-15-32(17-23(21)33)38(36,37)24-12-3-4-13-28-24/h3-6,8-10,12-14,18,21-22H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,22-/m0/s1
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8.20n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin L


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002367
PNG
(CHEMBL407633)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H28N4O6S/c34-24-19-33(40(37,38)27-14-6-7-15-30-27)16-8-12-22(24)31-28(35)23(17-20-9-2-1-3-10-20)32-29(36)26-18-21-11-4-5-13-25(21)39-26/h1-7,9-11,13-15,18,22-23H,8,12,16-17,19H2,(H,31,35)(H,32,36)/t22-,23-/m0/s1
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8.90n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002367
PNG
(CHEMBL407633)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H28N4O6S/c34-24-19-33(40(37,38)27-14-6-7-15-30-27)16-8-12-22(24)31-28(35)23(17-20-9-2-1-3-10-20)32-29(36)26-18-21-11-4-5-13-25(21)39-26/h1-7,9-11,13-15,18,22-23H,8,12,16-17,19H2,(H,31,35)(H,32,36)/t22-,23-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034706
PNG
((1R,2R)-2-(1H-Imidazol-4-yl)-1-methyl-propylamine ...)
Show SMILES C[C@@H](N)[C@@H](C)c1cnc[nH]1
Show InChI InChI=1S/C7H13N3/c1-5(6(2)8)7-3-9-4-10-7/h3-6H,8H2,1-2H3,(H,9,10)/t5-,6-/m1/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002400
PNG
(CHEMBL382286)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C28H32N4O5S/c1-19(2)17-24(31-27(34)22-12-7-10-20-9-3-4-11-21(20)22)28(35)30-23-13-8-16-32(18-25(23)33)38(36,37)26-14-5-6-15-29-26/h3-7,9-12,14-15,19,23-24H,8,13,16-18H2,1-2H3,(H,30,35)(H,31,34)/t23-,24-/m0/s1
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12n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002402
PNG
(CHEMBL194643)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
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16n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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24n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin B


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002366
PNG
(CHEMBL433985)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
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27n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034707
PNG
(4-((2S,3R)-2-Methyl-pyrrolidin-3-yl)-1H-imidazole ...)
Show SMILES C[C@@H]1NCC[C@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c1-6-7(2-3-10-6)8-4-9-5-11-8/h4-7,10H,2-3H2,1H3,(H,9,11)/t6-,7+/m0/s1
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33n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50002398
PNG
(CHEMBL196023)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-22(31-26(34)20-10-5-8-19-9-6-14-29-25(19)20)27(35)30-21-11-7-15-32(17-23(21)33)38(36,37)24-12-3-4-13-28-24/h3-6,8-10,12-14,18,21-22H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,22-/m0/s1
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41n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin S


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002398
PNG
(CHEMBL196023)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-22(31-26(34)20-10-5-8-19-9-6-14-29-25(19)20)27(35)30-21-11-7-15-32(17-23(21)33)38(36,37)24-12-3-4-13-28-24/h3-6,8-10,12-14,18,21-22H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,22-/m0/s1
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52n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50002402
PNG
(CHEMBL194643)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
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150n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin B


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50002367
PNG
(CHEMBL407633)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccccc1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C29H28N4O6S/c34-24-19-33(40(37,38)27-14-6-7-15-30-27)16-8-12-22(24)31-28(35)23(17-20-9-2-1-3-10-20)32-29(36)26-18-21-11-4-5-13-25(21)39-26/h1-7,9-11,13-15,18,22-23H,8,12,16-17,19H2,(H,31,35)(H,32,36)/t22-,23-/m0/s1
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193n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin B


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002374
PNG
(CHEMBL194861)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2ccccc2o1
Show InChI InChI=1S/C33H30N4O6S/c38-28-21-37(44(41,42)31-13-5-6-16-34-31)17-7-11-26(28)35-32(39)27(19-22-14-15-23-8-1-2-9-24(23)18-22)36-33(40)30-20-25-10-3-4-12-29(25)43-30/h1-6,8-10,12-16,18,20,26-27H,7,11,17,19,21H2,(H,35,39)(H,36,40)/t26-,27-/m0/s1
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295n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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500n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin B


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50002366
PNG
(CHEMBL433985)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-23(31-26(34)22-13-12-19-8-3-4-9-20(19)29-22)27(35)30-21-10-7-15-32(17-24(21)33)38(36,37)25-11-5-6-14-28-25/h3-6,8-9,11-14,18,21,23H,7,10,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,23-/m0/s1
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740n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin B


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034709
PNG
((1S,2S)-2-(1H-Imidazol-4-yl)-cyclopentylamine | CH...)
Show SMILES N[C@H]1CCC[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c9-7-3-1-2-6(7)8-4-10-5-11-8/h4-7H,1-3,9H2,(H,10,11)/t6-,7-/m0/s1
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740n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50002398
PNG
(CHEMBL196023)
Show SMILES CC(C)C[C@H](NC(=O)c1cccc2cccnc12)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H31N5O5S/c1-18(2)16-22(31-26(34)20-10-5-8-19-9-6-14-29-25(19)20)27(35)30-21-11-7-15-32(17-23(21)33)38(36,37)24-12-3-4-13-28-24/h3-6,8-10,12-14,18,21-22H,7,11,15-17H2,1-2H3,(H,30,35)(H,31,34)/t21-,22-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin B


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034713
PNG
((1S,2S)-2-(1H-Imidazol-4-yl)-1-methyl-cyclohexylam...)
Show SMILES C[C@]1(N)CCCC[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C10H17N3/c1-10(11)5-3-2-4-8(10)9-6-12-7-13-9/h6-8H,2-5,11H2,1H3,(H,12,13)/t8-,10+/m1/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
HRH3


(GUINEA PIG)
BDBM50034710
PNG
((1R,2S)-2-(1H-Imidazol-4-yl)-1-methyl-cyclohexylam...)
Show SMILES C[C@@]1(N)CCCC[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C10H17N3/c1-10(11)5-3-2-4-8(10)9-6-12-7-13-9/h6-8H,2-5,11H2,1H3,(H,12,13)/t8-,10-/m1/s1
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>2.00E+3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against Histamine H3 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50034708
PNG
(4-((2R,3S)-2-Methyl-pyrrolidin-3-yl)-1H-imidazole ...)
Show SMILES C[C@H]1NCC[C@@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c1-6-7(2-3-10-6)8-4-9-5-11-8/h4-7,10H,2-3H2,1H3,(H,9,11)/t6-,7+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against H1 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1 |r|
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against H1 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50002402
PNG
(CHEMBL194643)
Show SMILES O=C(N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cccc2ccccc12
Show InChI InChI=1S/C35H32N4O5S/c40-32-23-39(45(43,44)33-16-5-6-19-36-33)20-8-15-30(32)37-35(42)31(22-24-17-18-25-9-1-2-11-27(25)21-24)38-34(41)29-14-7-12-26-10-3-4-13-28(26)29/h1-7,9-14,16-19,21,30-31H,8,15,20,22-23H2,(H,37,42)(H,38,41)/t30-,31-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against human cathepsin K


J Med Chem 48: 6870-8 (2005)


Article DOI: 10.1021/jm0502079
BindingDB Entry DOI: 10.7270/Q2WM1CZC
More data for this
Ligand-Target Pair
Histamine H1 receptor


(Cavia porcellus (domestic guinea pig))
BDBM50034707
PNG
(4-((2S,3R)-2-Methyl-pyrrolidin-3-yl)-1H-imidazole ...)
Show SMILES C[C@@H]1NCC[C@H]1c1cnc[nH]1
Show InChI InChI=1S/C8H13N3/c1-6-7(2-3-10-6)8-4-9-5-11-8/h4-7,10H,2-3H2,1H3,(H,9,11)/t6-,7+/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding afinity against H1 receptor


J Med Chem 38: 1593-9 (1995)


BindingDB Entry DOI: 10.7270/Q2BK1BC1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM225238
PNG
(BTK inhibitor, 3)
Show SMILES CNC(=O)[C@H]1Cc2c(CN1C(=O)c1occc1CNc1ccc3nccnc3c1)[nH]c1ccccc21 |r|
Show InChI InChI=1/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/s2
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n/an/a 0.550n/an/an/an/an/a30



X-Chem Pharmaceuticals



Assay Description
The BTK time-resolved FRET-based competitive binding assay and cell-based BTK assays have been previously described.[Xu et al., J.Pharmacol. Exp. The...


Chembiochem 18: 864-871 (2017)


Article DOI: 10.1002/cbic.201600573
BindingDB Entry DOI: 10.7270/Q22J69Q5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Collagenase 3


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50168737
PNG
((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...)
Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1
Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins


J Med Chem 55: 7061-79 (2012)


Article DOI: 10.1021/jm300449x
BindingDB Entry DOI: 10.7270/Q2RX9D6T
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
BDBM50448871
PNG
(CHEMBL3125101)
Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(=O)NCc2ccc3COB(O)c3c2)n(CC)n1 |r|
Show InChI InChI=1S/C30H32BN5O6/c1-3-20-12-26(36(4-2)34-20)29(38)33-21-13-25(28(37)32-14-18-9-10-19-16-42-31(40)24(19)11-18)35(15-21)30(39)23-17-41-27-8-6-5-7-22(23)27/h5-12,17,21,25,40H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38)/t21-,25+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...


J Med Chem 57: 1276-88 (2014)


Article DOI: 10.1021/jm401326j
BindingDB Entry DOI: 10.7270/Q2NP25XB
More data for this
Ligand-Target Pair
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
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