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Compile Data Set for Download or QSAR

Found 161 hits with Last Name = 'chen' 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
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068808
PNG
(CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)
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0.0900n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068811
PNG
(CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12
Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068812
PNG
(CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...)
Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)
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0.110n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068810
PNG
(CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)
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0.190n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50011320
PNG
(CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)
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0.350n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068809
PNG
(CHEMBL150607 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...)
Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)cnc2nc(N)nc(N)c12
Show InChI InChI=1S/C29H30N8O6/c1-15-17(14-34-24-22(15)23(30)36-29(31)37-24)13-33-18-10-8-16(9-11-18)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14,21,33H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,34,36,37)
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0.400n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50068813
PNG
(CHEMBL149962 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...)
Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C28H28N8O6/c29-22-20-12-15(14-33-23(20)36-28(30)35-22)13-32-17-9-7-16(8-10-17)24(37)34-21(27(41)42)6-3-11-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-10,12,14,21,32H,3,6,11,13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,33,35,36)
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0.410n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50367055
PNG
(4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r|
Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM


J Med Chem 41: 5310-9 (1999)


Article DOI: 10.1021/jm980477+
BindingDB Entry DOI: 10.7270/Q2542P85
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50005799
PNG
(2,8-Diamino-9-benzyl-1,9-dihydro-purin-6-one | CHE...)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1Cc1ccccc1
Show InChI InChI=1S/C12H12N6O/c13-11-16-9-8(10(19)17-11)15-12(14)18(9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,14,15)(H3,13,16,17,19)
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200n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50368825
PNG
(CHEMBL603291)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1C1O[C@H](CSc2ccccc2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H18N6O4S/c17-15-20-12-9(13(25)21-15)19-16(18)22(12)14-11(24)10(23)8(26-14)6-27-7-4-2-1-3-5-7/h1-5,8,10-11,14,23-24H,6H2,(H2,18,19)(H3,17,20,21,25)/t8-,10-,11-,14?/m1/s1
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450n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50022243
PNG
(2,8-Diamino-1,9-dihydro-purin-6-one | 8-AMINOGUANI...)
Show SMILES Nc1nc2nc(N)[nH]c(=O)c2[nH]1
Show InChI InChI=1S/C5H6N6O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H6,6,7,8,9,10,11,12)
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800n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50368823
PNG
(CHEMBL606329)
Show SMILES O[C@@H]1[C@@H](I)OC([C@@H]1O)c1[nH]nc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C9H9IN4O4/c10-8-6(16)5(15)7(18-8)3-2-4(14-13-3)9(17)12-1-11-2/h1,5-8,15-16H,(H,13,14)(H,11,12,17)/t5-,6+,7?,8+/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50404028
PNG
(CHEMBL2021376)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H2,12,13)(H3,11,14,15,20)/t2-,4-,5-,8-/m1/s1
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7.00E+3n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against PNP activity in dialyzed extracts from human erythrocytes


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50046864
PNG
(6-(2,8-Diamino-6-oxo-1,6-dihydro-purin-9-yl)-hexan...)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1CCCCCC(O)=O
Show InChI InChI=1S/C11H16N6O3/c12-10-15-8-7(9(20)16-10)14-11(13)17(8)5-3-1-2-4-6(18)19/h1-5H2,(H2,13,14)(H,18,19)(H3,12,15,16,20)
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1.00E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against PNP activity in dialyzed extracts from human erythrocytes


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50046869
PNG
(2,8-Diamino-9-hexyl-1,9-dihydro-purin-6-one | CHEM...)
Show SMILES CCCCCCn1c(N)nc2c1nc(N)[nH]c2=O
Show InChI InChI=1S/C11H18N6O/c1-2-3-4-5-6-17-8-7(14-11(17)13)9(18)16-10(12)15-8/h2-6H2,1H3,(H2,13,14)(H3,12,15,16,18)
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1.24E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against PNP activity in dialyzed extracts from human erythrocytes


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50207253
PNG
(2,8-Diamino-9-(2-hydroxy-ethoxymethyl)-1,9-dihydro...)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1COCCO
Show InChI InChI=1S/C8H12N6O3/c9-7-12-5-4(6(16)13-7)11-8(10)14(5)3-17-2-1-15/h15H,1-3H2,(H2,10,11)(H3,9,12,13,16)
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1.34E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50046867
PNG
(2-Amino-9-(2-iodo-ethoxymethyl)-1,9-dihydro-purin-...)
Show SMILES Nc1nc2n(COCCI)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H10IN5O2/c9-1-2-16-4-14-3-11-5-6(14)12-8(10)13-7(5)15/h3H,1-2,4H2,(H3,10,12,13,15)
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1.50E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50207401
PNG
(2-Amino-8-bromo-9-(2-hydroxy-ethoxymethyl)-1,9-dih...)
Show SMILES Nc1nc2n(COCCO)c(Br)nc2c(=O)[nH]1
Show InChI InChI=1S/C8H10BrN5O3/c9-7-11-4-5(12-8(10)13-6(4)16)14(7)3-17-2-1-15/h15H,1-3H2,(H3,10,12,13,16)
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1.87E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50046868
PNG
(2,8-Diamino-9-(2-iodo-ethoxymethyl)-1,9-dihydro-pu...)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1COCCI
Show InChI InChI=1S/C8H11IN6O2/c9-1-2-17-3-15-5-4(12-8(15)11)6(16)14-7(10)13-5/h1-3H2,(H2,11,12)(H3,10,13,14,16)
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2.30E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50368828
PNG
(CHEMBL603290)
Show SMILES O[C@@H]1[C@@H](CSc2ccccc2)OC([C@@H]1O)c1[nH]nc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C16H16N4O4S/c21-13-9(6-25-8-4-2-1-3-5-8)24-15(14(13)22)11-10-12(20-19-11)16(23)18-7-17-10/h1-5,7,9,13-15,21-22H,6H2,(H,19,20)(H,17,18,23)/t9-,13-,14-,15?/m1/s1
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2.60E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50368824
PNG
(CHEMBL606113)
Show SMILES Nc1nc2c(nc(N)[nH]c2=O)n1C1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H17FN6O8S/c18-33(29,30)7-3-1-6(2-4-7)15(28)31-5-8-10(25)11(26)14(32-8)24-12-9(21-17(24)20)13(27)23-16(19)22-12/h1-4,8,10-11,14,25-26H,5H2,(H2,20,21)(H3,19,22,23,27)/t8-,10-,11-,14?/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50368827
PNG
(CHEMBL606330)
Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)C1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C17H16FN5O8S/c18-32(28,29)8-3-1-7(2-4-8)16(27)30-5-9-11(24)12(25)15(31-9)23-6-20-10-13(23)21-17(19)22-14(10)26/h1-4,6,9,11-12,15,24-25H,5H2,(H3,19,21,22,26)/t9-,11-,12-,15?/m1/s1
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9.30E+4n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50367285
PNG
(CHEMBL603183)
Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)c1[nH]nc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C10H12N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2,(H,13,14)(H,11,12,18)/t3-,7-,8-,9?/m1/s1
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1.00E+5n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50039559
PNG
(CHEMBL267803 | [5-(2-Amino-6-oxo-1,6-dihydro-purin...)
Show SMILES Nc1nc2n(CCCCCP(O)(O)=O)cnc2c(=O)[nH]1
Show InChI InChI=1S/C10H16N5O4P/c11-10-13-8-7(9(16)14-10)12-6-15(8)4-2-1-3-5-20(17,18)19/h6H,1-5H2,(H2,17,18,19)(H3,11,13,14,16)
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1.70E+5n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50021776
PNG
(2-Amino-9-(2-hydroxy-ethoxymethyl)-5,9-dihydro-pur...)
Show SMILES Nc1nc2n(COCCO)cnc2c(=O)[nH]1
Show InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
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1.80E+5n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Purine nucleoside phosphorylase


(Homo sapiens (Human))
BDBM50368826
PNG
(CHEMBL603298)
Show SMILES O[C@@H]1[C@@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)OC([C@@H]1O)c1[nH]nc2c1nc[nH]c2=O |r|
Show InChI InChI=1S/C17H15FN4O8S/c18-31(27,28)8-3-1-7(2-4-8)17(26)29-5-9-13(23)14(24)15(30-9)11-10-12(22-21-11)16(25)20-6-19-10/h1-4,6,9,13-15,23-24H,5H2,(H,21,22)(H,19,20,25)/t9-,13-,14-,15?/m1/s1
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>3.00E+5n/an/an/an/an/an/an/an/a



National Defense Medical Center

Curated by ChEMBL


Assay Description
PNP activity in human RBC


J Med Chem 36: 1024-31 (1993)


BindingDB Entry DOI: 10.7270/Q2CV4JCQ
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386657
PNG
(CHEMBL2048746)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-7-13-6-8-16-14(12-13)10-11-19(16)24(22,23)15-4-2-1-3-5-15/h1-12,21H,(H,18,20)/b9-7+
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n/an/a 1n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 1.70n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320036
PNG
(CHEMBL1086235 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(c1)[N+]([O-])=O |r|
Show InChI InChI=1S/C31H38N4O9/c1-2-44-27(36)18-32-31(40)28(37)26(20-43-19-22-12-7-4-8-13-22)34-30(39)25(16-21-10-5-3-6-11-21)33-29(38)23-14-9-15-24(17-23)35(41)42/h4,7-9,12-15,17,21,25-26H,2-3,5-6,10-11,16,18-20H2,1H3,(H,32,40)(H,33,38)(H,34,39)/t25-,26?/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320040
PNG
(CHEMBL1085728 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(OC(C)=O)cc1 |r|
Show InChI InChI=1S/C33H41N3O9/c1-3-44-29(38)19-34-33(42)30(39)28(21-43-20-24-12-8-5-9-13-24)36-32(41)27(18-23-10-6-4-7-11-23)35-31(40)25-14-16-26(17-15-25)45-22(2)37/h5,8-9,12-17,23,27-28H,3-4,6-7,10-11,18-21H2,1-2H3,(H,34,42)(H,35,40)(H,36,41)/t27-,28?/m0/s1
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n/an/a 2n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320065
PNG
(CHEMBL1085970 | Glycine, N-[(3S)-4-Benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(N)c1 |r|
Show InChI InChI=1S/C31H39ClN4O7/c1-2-43-27(37)17-34-31(41)28(38)26(19-42-18-21-11-7-4-8-12-21)36-30(40)25(15-20-9-5-3-6-10-20)35-29(39)22-13-14-23(32)24(33)16-22/h4,7-8,11-14,16,20,25-26H,2-3,5-6,9-10,15,17-19,33H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t25-,26?/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320057
PNG
(CHEMBL1083620 | ethyl 2-(4-(benzyloxy)-3-((S)-2-(5...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Br)o1 |r|
Show InChI InChI=1S/C29H36BrN3O8/c1-2-40-25(34)16-31-29(38)26(35)22(18-39-17-20-11-7-4-8-12-20)33-27(36)21(15-19-9-5-3-6-10-19)32-28(37)23-13-14-24(30)41-23/h4,7-8,11-14,19,21-22H,2-3,5-6,9-10,15-18H2,1H3,(H,31,38)(H,32,37)(H,33,36)/t21-,22?/m0/s1
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n/an/a 2.30n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386659
PNG
(CHEMBL2048750)
Show SMILES COc1ccc(cc1OC)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C19H18N2O6S/c1-26-17-7-5-15(12-18(17)27-2)28(24,25)21-10-9-14-11-13(3-6-16(14)21)4-8-19(22)20-23/h3-12,23H,1-2H3,(H,20,22)/b8-4+
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Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320039
PNG
(CHEMBL1085726 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(OC)ccc1[N+]([O-])=O |r|
Show InChI InChI=1S/C32H40N4O10/c1-3-46-28(37)18-33-32(41)29(38)26(20-45-19-22-12-8-5-9-13-22)35-31(40)25(16-21-10-6-4-7-11-21)34-30(39)24-17-23(44-2)14-15-27(24)36(42)43/h5,8-9,12-15,17,21,25-26H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50386658
PNG
(CHEMBL2048749)
Show SMILES COc1ccc(cc1)S(=O)(=O)n1ccc2cc(\C=C\C(=O)NO)ccc12
Show InChI InChI=1S/C18H16N2O5S/c1-25-15-4-6-16(7-5-15)26(23,24)20-11-10-14-12-13(2-8-17(14)20)3-9-18(21)19-22/h2-12,22H,1H3,(H,19,21)/b9-3+
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n/an/a 3.30n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320046
PNG
(CHEMBL1083930 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1(C)CC1 |r|
Show InChI InChI=1S/C29H41N3O7/c1-3-39-24(33)17-30-27(36)25(34)23(19-38-18-21-12-8-5-9-13-21)31-26(35)22(16-20-10-6-4-7-11-20)32-28(37)29(2)14-15-29/h5,8-9,12-13,20,22-23H,3-4,6-7,10-11,14-19H2,1-2H3,(H,30,36)(H,31,35)(H,32,37)/t22-,23?/m0/s1
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n/an/a 3.40n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320041
PNG
(CHEMBL1083919 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(SC)ccc1Cl |r|
Show InChI InChI=1S/C32H40ClN3O7S/c1-3-43-28(37)18-34-32(41)29(38)27(20-42-19-22-12-8-5-9-13-22)36-31(40)26(16-21-10-6-4-7-11-21)35-30(39)24-17-23(44-2)14-15-25(24)33/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20H2,1-2H3,(H,34,41)(H,35,39)(H,36,40)/t26-,27?/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320042
PNG
(CHEMBL1085729 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C=Cc1cc(OC)ccc1OC |r,w:35.36|
Show InChI InChI=1S/C35H45N3O9/c1-4-47-32(40)21-36-35(43)33(41)29(23-46-22-25-13-9-6-10-14-25)38-34(42)28(19-24-11-7-5-8-12-24)37-31(39)18-15-26-20-27(44-2)16-17-30(26)45-3/h6,9-10,13-18,20,24,28-29H,4-5,7-8,11-12,19,21-23H2,1-3H3,(H,36,43)(H,37,39)(H,38,42)/t28-,29?/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Histone deacetylase 2


(Homo sapiens (Human))
BDBM50386657
PNG
(CHEMBL2048746)
Show SMILES ONC(=O)\C=C\c1ccc2n(ccc2c1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-7-13-6-8-16-14(12-13)10-11-19(16)24(22,23)15-4-2-1-3-5-15/h1-12,21H,(H,18,20)/b9-7+
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n/an/a 4n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC2 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320047
PNG
(CHEMBL1085966 | Glycine, N-[(3S)-4-benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1=CC(=O)CC(C)(C)O1 |r,t:37|
Show InChI InChI=1S/C32H43N3O9/c1-4-43-27(37)18-33-31(41)28(38)25(20-42-19-22-13-9-6-10-14-22)35-29(39)24(15-21-11-7-5-8-12-21)34-30(40)26-16-23(36)17-32(2,3)44-26/h6,9-10,13-14,16,21,24-25H,4-5,7-8,11-12,15,17-20H2,1-3H3,(H,33,41)(H,34,40)(H,35,39)/t24-,25?/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320035
PNG
(CHEMBL1083318 | Glycine, N-[(3S)-4-Benzyloxy-3-[[[...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1 |r|
Show InChI InChI=1S/C29H42N4O8/c1-2-41-25(34)18-30-28(37)26(35)24(20-40-19-22-11-7-4-8-12-22)31-27(36)23(17-21-9-5-3-6-10-21)32-29(38)33-13-15-39-16-14-33/h4,7-8,11-12,21,23-24H,2-3,5-6,9-10,13-20H2,1H3,(H,30,37)(H,31,36)(H,32,38)/t23-,24?/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 5n/an/an/an/an/an/a



Taipei Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 after 30 mins by fluorometric assay


J Med Chem 55: 3777-91 (2012)


Article DOI: 10.1021/jm300197a
BindingDB Entry DOI: 10.7270/Q2CR5VD7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320051
PNG
(CHEMBL1085974 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(C)c1[N+]([O-])=O |r|
Show InChI InChI=1S/C32H40N4O9/c1-3-45-27(37)18-33-32(41)29(38)26(20-44-19-23-14-8-5-9-15-23)35-31(40)25(17-22-12-6-4-7-13-22)34-30(39)24-16-10-11-21(2)28(24)36(42)43/h5,8-11,14-16,22,25-26H,3-4,6-7,12-13,17-20H2,1-2H3,(H,33,41)(H,34,39)(H,35,40)/t25-,26?/m0/s1
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n/an/a 5.60n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320060
PNG
(CHEMBL1085982 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O7/c1-2-46-33(41)22-37-36(44)34(42)31(24-45-23-26-14-7-4-8-15-26)39-35(43)30(20-25-12-5-3-6-13-25)38-32(40)21-28-18-11-17-27-16-9-10-19-29(27)28/h4,7-11,14-19,25,30-31H,2-3,5-6,12-13,20-24H2,1H3,(H,37,44)(H,38,40)(H,39,43)/t30-,31?/m0/s1
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n/an/a 5.70n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320064
PNG
(CHEMBL1085969 | Methyl 2-amino-4-([(1S)-2-(1-[(ben...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(N)c1 |r|
Show InChI InChI=1S/C33H42N4O9/c1-3-46-28(38)18-35-32(42)29(39)27(20-45-19-22-12-8-5-9-13-22)37-31(41)26(16-21-10-6-4-7-11-21)36-30(40)23-14-15-24(25(34)17-23)33(43)44-2/h5,8-9,12-15,17,21,26-27H,3-4,6-7,10-11,16,18-20,34H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)/t26-,27?/m0/s1
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n/an/a 5.80n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320053
PNG
(CHEMBL1085976 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(F)c1F |r|
Show InChI InChI=1S/C31H37F2N3O7/c1-2-43-26(37)17-34-31(41)28(38)25(19-42-18-21-12-7-4-8-13-21)36-30(40)24(16-20-10-5-3-6-11-20)35-29(39)22-14-9-15-23(32)27(22)33/h4,7-9,12-15,20,24-25H,2-3,5-6,10-11,16-19H2,1H3,(H,34,41)(H,35,39)(H,36,40)/t24-,25?/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human B cells


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50320058
PNG
(CHEMBL1085980 | ethyl 2-(4-(benzyloxy)-3-((S)-3-cy...)
Show SMILES CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(C)n1 |r|
Show InChI InChI=1S/C30H39N5O7/c1-3-42-26(36)17-32-30(40)27(37)25(19-41-18-22-12-8-5-9-13-22)35-28(38)23(14-21-10-6-4-7-11-21)34-29(39)24-16-31-15-20(2)33-24/h5,8-9,12-13,15-16,21,23,25H,3-4,6-7,10-11,14,17-19H2,1-2H3,(H,32,40)(H,34,39)(H,35,38)/t23-,25?/m0/s1
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n/an/a 6.10n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
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