BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 434 hits with Last Name = 'osada' and Initial = 'h'   
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
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217841
PNG
(REVEROMYCIN A)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50217841
PNG
(REVEROMYCIN A)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 3n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479281
PNG
(2,3-DIHYDROREVEROMYCIN A)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)CCC(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-10,12,14,23,26-30,37H,6-7,11,13,15-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 12n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479274
PNG
(4-HYDROXY REVEROMYCIN A)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](O)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C35H50O12/c1-5-6-18-34(47-33(44)16-15-31(40)41)20-21-35(46-29(34)13-9-24(3)22-32(42)43)19-17-25(4)28(45-35)12-8-23(2)7-10-26(36)27(37)11-14-30(38)39/h7-11,13-14,22,25-29,36-37H,5-6,12,15-21H2,1-4H3,(H,38,39)(H,40,41)(H,42,43)/b10-7+,13-9+,14-11+,23-8+,24-22+/t25-,26-,27-,28+,29-,34+,35-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 14n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479284
PNG
(CHEMBL442945)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)CO)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C34H52O10/c1-6-7-17-33(44-32(41)15-14-30(37)38)19-20-34(43-29(33)13-10-24(3)21-31(39)40)18-16-25(4)28(42-34)12-9-23(2)8-11-27(36)26(5)22-35/h8-11,13,21,25-29,35-36H,6-7,12,14-20,22H2,1-5H3,(H,37,38)(H,39,40)/b11-8+,13-10+,23-9+,24-21+/t25-,26-,27-,28+,29-,33+,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 23n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217935
PNG
(CHEMBL114859)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC
Show InChI InChI=1S/C33H50O8/c1-7-8-18-32(39-6)20-21-33(41-29(32)15-11-24(3)22-31(37)38)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/b13-9+,15-11+,16-12+,23-10+,24-22+/t25-,26-,27-,28+,29-,32+,33-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 26n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217844
PNG
(CHEMBL115953)
Show SMILES CCCC[C@@]1(O)CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C32H48O8/c1-6-7-17-31(38)19-20-32(40-28(31)14-10-23(3)21-30(36)37)18-16-25(5)27(39-32)13-9-22(2)8-12-26(33)24(4)11-15-29(34)35/h8-12,14-15,21,24-28,33,38H,6-7,13,16-20H2,1-5H3,(H,34,35)(H,36,37)/b12-8+,14-10+,15-11+,22-9+,23-21+/t24-,25-,26-,27+,28-,31+,32-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 42n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM84663
PNG
(Piperazine moiety, 3)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN(Cc2ccncc2)CC1
Show InChI InChI=1S/C16H20N4O2S/c17-23(21,22)16-3-1-15(2-4-16)20-11-9-19(10-12-20)13-14-5-7-18-8-6-14/h1-8H,9-13H2,(H2,17,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 48 29n/an/an/a8.4n/a



Antibiotics Laboratory



Assay Description
Inhibitory activity of the compounds for CAII was measured and IC50 values were calculated from independent triplicated experiments. Kd values were ...


Chembiochem 10: 838-43 (2009)


Article DOI: 10.1002/cbic.200800704
BindingDB Entry DOI: 10.7270/Q2W094G1
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))
BDBM50240296
PNG
(CHEMBL4095506)
Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1S/C71H99N17O19/c1-35(2)25-46(72)62(98)87-58(38(6)90)70(106)85-52(27-40-13-9-8-10-14-40)66(102)80-49(22-24-57(94)95)64(100)84-54(30-43-32-75-34-77-43)68(104)82-51(28-41-17-19-44(92)20-18-41)67(103)83-53(29-42-31-76-47-16-12-11-15-45(42)47)65(101)78-37(5)61(97)79-48(21-23-56(73)93)63(99)81-50(26-36(3)4)69(105)88-59(39(7)91)71(107)86-55(33-89)60(74)96/h8-20,31-32,34-39,46,48-55,58-59,76,89-92H,21-30,33,72H2,1-7H3,(H2,73,93)(H2,74,96)(H,75,77)(H,78,101)(H,79,97)(H,80,102)(H,81,99)(H,82,104)(H,83,103)(H,84,100)(H,85,106)(H,86,107)(H,87,98)(H,88,105)(H,94,95)/t37-,38+,39+,46-,48-,49-,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 52n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled P4 peptide binding to MDM2 (25 to 109 residues) (unknown origin) by surface plasmon resonance method


Bioorg Med Chem Lett 27: 2571-2574 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.082
BindingDB Entry DOI: 10.7270/Q2571F44
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479277
PNG
(2,3-DIHYDRO-5-EPIREVEROMYCIN A)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@@H](O)[C@@H](C)CCC(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H54O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-10,12,14,23,26-30,37H,6-7,11,13,15-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,24-9+,25-23+/t26-,27-,28+,29+,30-,35+,36-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 58n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50217935
PNG
(CHEMBL114859)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC
Show InChI InChI=1S/C33H50O8/c1-7-8-18-32(39-6)20-21-33(41-29(32)15-11-24(3)22-31(37)38)19-17-26(5)28(40-33)14-10-23(2)9-13-27(34)25(4)12-16-30(35)36/h9-13,15-16,22,25-29,34H,7-8,14,17-21H2,1-6H3,(H,35,36)(H,37,38)/b13-9+,15-11+,16-12+,23-10+,24-22+/t25-,26-,27-,28+,29-,32+,33-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 58n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM84666
PNG
(Piperazine moiety, 6)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccncc1
Show InChI InChI=1S/C16H18N4O3S/c17-24(22,23)15-3-1-14(2-4-15)19-9-11-20(12-10-19)16(21)13-5-7-18-8-6-13/h1-8H,9-12H2,(H2,17,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 72 100n/an/an/a8.4n/a



Antibiotics Laboratory



Assay Description
Inhibitory activity of the compounds for CAII was measured and IC50 values were calculated from independent triplicated experiments. Kd values were ...


Chembiochem 10: 838-43 (2009)


Article DOI: 10.1002/cbic.200800704
BindingDB Entry DOI: 10.7270/Q2W094G1
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217934
PNG
(CHEMBL321686)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(=O)OC)O2)O[C@H]1\C=C\C=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H52O11/c1-6-7-21-35(47-34(43)19-17-32(40)41)23-24-36(46-30(35)10-8-9-11-31(38)39)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-18-33(42)44-5/h8-15,18,26-30,37H,6-7,16-17,19-24H2,1-5H3,(H,38,39)(H,40,41)/b10-8+,11-9+,15-12+,18-14+,25-13+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 93n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50217844
PNG
(CHEMBL115953)
Show SMILES CCCC[C@@]1(O)CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C32H48O8/c1-6-7-17-31(38)19-20-32(40-28(31)14-10-23(3)21-30(36)37)18-16-25(5)27(39-32)13-9-22(2)8-12-26(33)24(4)11-15-29(34)35/h8-12,14-15,21,24-28,33,38H,6-7,13,16-20H2,1-5H3,(H,34,35)(H,36,37)/b12-8+,14-10+,15-11+,22-9+,23-21+/t24-,25-,26-,27+,28-,31+,32-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 95n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217938
PNG
(CHEMBL112182)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C=C\C(O)=O)OC(=O)CCC(=O)OC
Show InChI InChI=1S/C36H52O11/c1-6-7-21-35(47-34(43)19-18-33(42)44-5)23-24-36(46-30(35)10-8-9-11-31(38)39)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-32(40)41/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/b10-8+,11-9+,15-12+,17-14+,25-13+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 129n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM84665
PNG
(Piperazine moiety, 5)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCN(CCO)CC1
Show InChI InChI=1S/C12H19N3O3S/c13-19(17,18)12-3-1-11(2-4-12)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10H2,(H2,13,17,18)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 137 208n/an/an/a8.4n/a



Antibiotics Laboratory



Assay Description
Inhibitory activity of the compounds for CAII was measured and IC50 values were calculated from independent triplicated experiments. Kd values were ...


Chembiochem 10: 838-43 (2009)


Article DOI: 10.1002/cbic.200800704
BindingDB Entry DOI: 10.7270/Q2W094G1
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM50282567
PNG
(3,4-Dichlorophenyl boronic acid | 3,4-dichloro ben...)
Show SMILES OB(O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 138n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86370
PNG
(Juniferdin derivative, 1)
Show SMILES C\C1=C/CC(OC(=O)c2ccc(O)cc2)\C(C)=C\[C@@H](O)C(C)(C)CCC1
Show InChI InChI=1S/C22H30O4/c1-15-6-5-13-22(3,4)20(24)14-16(2)19(12-7-15)26-21(25)17-8-10-18(23)11-9-17/h7-11,14,19-20,23-24H,5-6,12-13H2,1-4H3/b15-7+,16-14+/t19?,20-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 156n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217849
PNG
(CHEMBL115317)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](OC)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-33(40)41)22-23-37(47-31(36)15-11-26(3)24-34(42)43)21-19-28(5)30(46-37)14-10-25(2)9-13-29(45-6)27(4)12-16-32(38)39/h9-13,15-16,24,27-31H,7-8,14,17-23H2,1-6H3,(H,38,39)(H,40,41)(H,42,43)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 165n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86381
PNG
(Juniferdin derivative, 13)
Show SMILES C\C1=C/[C@@H](O)C(C)(C)CCC[C@@]2(C)O[C@@H]2CC1OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H30O5/c1-14-12-18(24)21(2,3)10-5-11-22(4)19(27-22)13-17(14)26-20(25)15-6-8-16(23)9-7-15/h6-9,12,17-19,23-24H,5,10-11,13H2,1-4H3/b14-12+/t17?,18-,19-,22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 167n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))
BDBM29643
PNG
((6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g...)
Show SMILES CN1CCc2cccc-3c2[C@@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 175n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled L-p53 binding to L-MDM2 (25 to 109 residues) (unknown origin) by FAM labeled P4 peptide based fluorescence polarization...


Bioorg Med Chem Lett 27: 2571-2574 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.082
BindingDB Entry DOI: 10.7270/Q2571F44
More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))
BDBM50001955
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 195n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled D-p53 binding to D-MDM2 (25 to 109 residues) (unknown origin) by FAM labeled P4 peptide based fluorescence polarization...


Bioorg Med Chem Lett 27: 2571-2574 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.082
BindingDB Entry DOI: 10.7270/Q2571F44
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM84662
PNG
(4-Fuloro sulfonamide, C)
Show SMILES NS(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C6H6FNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/a 203 435n/an/an/a8.4n/a



Antibiotics Laboratory



Assay Description
Inhibitory activity of the compounds for CAII was measured and IC50 values were calculated from independent triplicated experiments. Kd values were ...


Chembiochem 10: 838-43 (2009)


Article DOI: 10.1002/cbic.200800704
BindingDB Entry DOI: 10.7270/Q2W094G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227634
PNG
(MTH1 inhibitor, 121)
Show SMILES COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC
Show InChI InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 210n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479282
PNG
(CHEMBL505238)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(=O)OC)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-16-32(39)40)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-17-34(43)45-6/h9-13,15,17,24,27-31,38H,7-8,14,16,18-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,17-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 211n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
MDM2-MDMX


(Homo sapiens (Human))
BDBM50001955
PNG
((-)6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]qu...)
Show SMILES CN1CCc2cccc-3c2[C@H]1Cc1ccc(O)c(O)c-31
Show InChI InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 215n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of biotin-labelled L-p53 binding to L-MDM2 (25 to 109 residues) (unknown origin) by FAM labeled P4 peptide based fluorescence polarization...


Bioorg Med Chem Lett 27: 2571-2574 (2017)


Article DOI: 10.1016/j.bmcl.2017.03.082
BindingDB Entry DOI: 10.7270/Q2571F44
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217839
PNG
(CHEMBL327131)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OCSC
Show InChI InChI=1S/C34H52O8S/c1-7-8-18-33(40-23-43-6)20-21-34(42-30(33)15-11-25(3)22-32(38)39)19-17-27(5)29(41-34)14-10-24(2)9-13-28(35)26(4)12-16-31(36)37/h9-13,15-16,22,26-30,35H,7-8,14,17-21,23H2,1-6H3,(H,36,37)(H,38,39)/b13-9+,15-11+,16-12+,24-10+,25-22+/t26-,27-,28-,29+,30-,33+,34-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 219n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227638
PNG
(MTH1 inhibitor, 132)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1nc(Cl)nc2[nH]cnc12
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 230n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM92722
PNG
(Phenylboronic acid, 15)
Show SMILES OB(O)c1cc(Oc2ccccc2)ccc1I
Show InChI InChI=1S/C12H10BIO3/c14-12-7-6-10(8-11(12)13(15)16)17-9-4-2-1-3-5-9/h1-8,15-16H
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 238n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Leukocyte common antigen


(Homo sapiens (Human))
BDBM50094938
PNG
(5-Isopropoxy-2-(4-methylsulfanyl-pyridin-2-ylmetha...)
Show SMILES CSc1ccnc(CS(=O)c2nc3ccc(OC(C)C)cc3[nH]2)c1
Show InChI InChI=1S/C17H19N3O2S2/c1-11(2)22-13-4-5-15-16(9-13)20-17(19-15)24(21)10-12-8-14(23-3)6-7-18-12/h4-9,11H,10H2,1-3H3,(H,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
The compound was evaluated for its inhibitory activity towards Protein tyrosine phosphatase of CD45


Bioorg Med Chem Lett 10: 2657-60 (2000)


Article DOI: 10.1016/s0960-894x(00)00539-4
BindingDB Entry DOI: 10.7270/Q2MK6C54
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479276
PNG
(CHEMBL461144)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(=O)OC
Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-34(43)45-6)22-23-37(47-31(36)15-11-26(3)24-33(41)42)21-19-28(5)30(46-37)14-10-25(2)9-13-29(38)27(4)12-16-32(39)40/h9-13,15-16,24,27-31,38H,7-8,14,17-23H2,1-6H3,(H,39,40)(H,41,42)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 293n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM84664
PNG
(Piperazine moiety, 4)
Show SMILES NS(=O)(=O)c1ccc(cc1)N1CCNCC1
Show InChI InChI=1S/C10H15N3O2S/c11-16(14,15)10-3-1-9(2-4-10)13-7-5-12-6-8-13/h1-4,12H,5-8H2,(H2,11,14,15)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 299 426n/an/an/a8.4n/a



Antibiotics Laboratory



Assay Description
Inhibitory activity of the compounds for CAII was measured and IC50 values were calculated from independent triplicated experiments. Kd values were ...


Chembiochem 10: 838-43 (2009)


Article DOI: 10.1002/cbic.200800704
BindingDB Entry DOI: 10.7270/Q2W094G1
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227638
PNG
(MTH1 inhibitor, 132)
Show SMILES CC12CC(CC(C)(C)C1)N(C2)c1nc(Cl)nc2[nH]cnc12
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 350n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50217849
PNG
(CHEMBL115317)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](OC)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C37H54O11/c1-7-8-20-36(48-35(44)18-17-33(40)41)22-23-37(47-31(36)15-11-26(3)24-34(42)43)21-19-28(5)30(46-37)14-10-25(2)9-13-29(45-6)27(4)12-16-32(38)39/h9-13,15-16,24,27-31H,7-8,14,17-23H2,1-6H3,(H,38,39)(H,40,41)(H,42,43)/b13-9+,15-11+,16-12+,25-10+,26-24+/t27-,28-,29-,30+,31-,36+,37-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 374n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479275
PNG
(5-EPIREVEROMYCIN A)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28+,29+,30-,35+,36-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 378n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104684
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)Oc2cccc(c2)C(=O)c2ccccc2)c1O
Show InChI InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,39-40H,2-13,17,23,25H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 380n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


Article DOI: 10.1021/jm0100741
BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104691
PNG
(CHEMBL423508 | Diazo-[2-(4-hexadecanoyl-3-hydroxy-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)O[C-]([N+]#N)C(=O)OCC)c1O
Show InChI InChI=1S/C26H40N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(29)22-23(31)20(35-25(22)32)18-21(30)36-24(28-27)26(33)34-4-2/h31-32H,3-18H2,1-2H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


Article DOI: 10.1021/jm0100741
BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM92718
PNG
(Phenylboronic acid, 10)
Show SMILES OB(O)c1cccc(Cl)c1
Show InChI InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 418n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
MutT homolog 1 protein (MTH1)


(Homo sapiens (Human))
BDBM227634
PNG
(MTH1 inhibitor, 121)
Show SMILES COc1ccc(CCNc2nc(N)nc3[nH]cnc23)cc1OC
Show InChI InChI=1S/C15H18N6O2/c1-22-10-4-3-9(7-11(10)23-2)5-6-17-13-12-14(19-8-18-12)21-15(16)20-13/h3-4,7-8H,5-6H2,1-2H3,(H4,16,17,18,19,20,21)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 420n/an/an/an/a7.5n/a



RIKEN Center for Life Science Technologies



Assay Description
Enzymatic reaction was initiated by adding either 8-oxo-dGTP (13.2 μm; TriLink BioTechnologies) or 2-OH-dATP (8.3 μm; Jena Bioscience) to r...


Chem Biol Drug Des 89: 862-869 (2017)


Article DOI: 10.1111/cbdd.12909
BindingDB Entry DOI: 10.7270/Q24748RZ
More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86372
PNG
(Juniferdin derivative, 3)
Show SMILES CC(=O)O[C@@H]1\C=C(C)\C(C\C=C(C)\CCCC1(C)C)OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C24H32O5/c1-16-7-6-14-24(4,5)22(28-18(3)25)15-17(2)21(13-8-16)29-23(27)19-9-11-20(26)12-10-19/h8-12,15,21-22,26H,6-7,13-14H2,1-5H3/b16-8+,17-15+/t21?,22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 453n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Rattus norvegicus)
BDBM50217846
PNG
(CHEMBL332420)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C=C\C(=O)OC)OC(=O)CCC(O)=O
Show InChI InChI=1S/C36H52O11/c1-6-7-21-35(47-34(43)19-18-32(40)41)23-24-36(46-30(35)10-8-9-11-33(42)44-5)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-31(38)39/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/b10-8+,11-9+,15-12+,17-14+,25-13+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 491n/an/an/an/an/an/a



RIKEN (The Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibitory concentration against Isoleucyl-tRNA synthetase (IleRS) activity


Bioorg Med Chem Lett 12: 3363-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00782-5
BindingDB Entry DOI: 10.7270/Q2B56MX8
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50217839
PNG
(CHEMBL327131)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OCSC
Show InChI InChI=1S/C34H52O8S/c1-7-8-18-33(40-23-43-6)20-21-34(42-30(33)15-11-25(3)22-32(38)39)19-17-27(5)29(41-34)14-10-24(2)9-13-28(35)26(4)12-16-31(36)37/h9-13,15-16,22,26-30,35H,7-8,14,17-21,23H2,1-6H3,(H,36,37)(H,38,39)/b13-9+,15-11+,16-12+,24-10+,25-22+/t26-,27-,28-,29+,30-,33+,34-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/a 497n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Casein kinase I isoform delta


(Homo sapiens (Human))
BDBM191572
PNG
(6-(3-chlorophenyl)pteridine-2,4,7-triamine (15) | ...)
Show SMILES Nc1nc(N)c2nc(c(N)nc2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C12H10ClN7/c13-6-3-1-2-5(4-6)7-9(14)18-11-8(17-7)10(15)19-12(16)20-11/h1-4H,(H6,14,15,16,18,19,20)
PDB

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 500n/an/an/an/a7.5n/a



Max Planck Institute of Molecular Physiology



Assay Description
A stock solution of 5 % DMSO (BioReagent for molecular biology, Sigma Aldrich) in water was prepared. The CK1 substrate peptide RRKDLHDDEEDEAMSITA (J...


Cell Chem Biol 23: 494-507 (2016)


Article DOI: 10.1016/j.chembiol.2016.02.015
BindingDB Entry DOI: 10.7270/Q2GQ6WJD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acyl-protein thioesterase 1


(Homo sapiens (Human))
BDBM92717
PNG
(Phenylboronic acid, 8)
Show SMILES OB(O)c1cc(F)cc(F)c1
Show InChI InChI=1S/C6H5BF2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
antibodypedia
GoogleScholar
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 510n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104690
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)Oc2ccc(cc2)C(=O)c2ccccc2)c1O
Show InChI InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-23-21-27(22-24-28)33(38)26-18-15-14-16-19-26/h14-16,18-19,21-24,39-40H,2-13,17,20,25H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 520n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


Article DOI: 10.1021/jm0100741
BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 2


(Homo sapiens (Human))
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/a 529n/an/an/an/an/an/a



Technical University of Dortmund



Assay Description
The enzyme activities were determined by measuring the release of fluorescent 6,8-difluoro-4-methylumbelliferone (DiFMU) by the APT hydrolysis of DiF...


Chembiochem 14: 115-22 (2013)


Article DOI: 10.1002/cbic.201200571
BindingDB Entry DOI: 10.7270/Q2NS0SG7
More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479273
PNG
(CHEMBL498825)
Show SMILES CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\CO)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)CCC(O)=O
Show InChI InChI=1S/C31H46O9/c1-5-6-16-30(40-29(37)14-13-27(33)34)18-19-31(39-26(30)12-10-23(3)21-28(35)36)17-15-24(4)25(38-31)11-9-22(2)8-7-20-32/h7-10,12,21,24-26,32H,5-6,11,13-20H2,1-4H3,(H,33,34)(H,35,36)/b8-7+,12-10+,22-9+,23-21+/t24-,25+,26-,30+,31-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 560n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Isoleucyl-tRNA synthetase


(Homo sapiens (Human))
BDBM50479280
PNG
(SPIROFUNGIN A)
Show SMILES C[C@@H](\C=C\C(O)=O)[C@@H](O)\C=C\C(\C)=C\C[C@H]1O[C@]2(CC[C@@H]1C)CC[C@H](C)[C@@H](O2)\C=C\C(\C)=C\C(O)=O
Show InChI InChI=1S/C29H42O7/c1-19(6-10-24(30)21(3)9-13-27(31)32)7-11-25-22(4)14-16-29(35-25)17-15-23(5)26(36-29)12-8-20(2)18-28(33)34/h6-10,12-13,18,21-26,30H,11,14-17H2,1-5H3,(H,31,32)(H,33,34)/b10-6+,12-8+,13-9+,19-7+,20-18+/t21-,22-,23-,24-,25+,26-,29-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 565n/an/an/an/an/an/a



RIKEN (Institute of Physical and Chemical Research)

Curated by ChEMBL


Assay Description
Inhibition of IleRS


Bioorg Med Chem Lett 18: 3756-60 (2008)

More data for this
Ligand-Target Pair
Protein Disulfide-Isomerase (PDI)


(Homo sapiens (Human))
BDBM86380
PNG
(Juniferdin derivative, 10)
Show SMILES Oc1ccc(cc1)C(=O)OC1CCCCCCCCCCC1
Show InChI InChI=1S/C19H28O3/c20-17-14-12-16(13-15-17)19(21)22-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-15,18,20H,1-11H2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 565n/an/an/an/a7.0n/a



RIKEN Advanced Science Institute



Assay Description
Reductase activity was assayed by measuring the PDI-catalyzed reduction of insulin in the presence of DTT, thus measuring the aggregation of reduced ...


ACS Chem Biol 6: 245-51 (2011)


Article DOI: 10.1021/cb100387r
BindingDB Entry DOI: 10.7270/Q27W69S2
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104674
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1=C(O)O[C@H](CC(=O)Oc2ccc(cc2)C2(N=N2)C(F)(F)F)C1=O
Show InChI InChI=1S/C30H39F3N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(36)26-27(38)24(41-28(26)39)20-25(37)40-22-18-16-21(17-19-22)29(34-35-29)30(31,32)33/h16-19,24,39H,2-15,20H2,1H3/t24-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


Article DOI: 10.1021/jm0100741
BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 434 total )  |  Next  |  Last  >>
Jump to: