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Compile Data Set for Download or QSAR

Found 1491 hits with Last Name = 'shen' and Initial = 'x'   
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
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50174298
PNG
(3-(4-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)bicy...)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1nc(no1)-c1ccc(F)cc1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H23F4N5O/c1-35-21(18-4-2-3-5-19(18)26(28,29)30)32-33-22(35)24-10-13-25(14-11-24,15-12-24)23-31-20(34-36-23)16-6-8-17(27)9-7-16/h2-9H,10-15H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 18: 1773-82 (2010)


Article DOI: 10.1016/j.bmc.2010.01.055
BindingDB Entry DOI: 10.7270/Q2X06811
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50340378
PNG
(3-(4-(2-(ethylsulfonyl)ethyl)bicyclo[2.2.2]octan-1...)
Show SMILES CCS(=O)(=O)CCC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C22H28F3N3O2S/c1-3-31(29,30)15-14-20-8-11-21(12-9-20,13-10-20)19-27-26-18(28(19)2)16-6-4-5-7-17(16)22(23,24)25/h4-7H,3,8-15H2,1-2H3
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3.90n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50435691
PNG
(CHEMBL2391968)
Show SMILES Cn1c(nnc1C12CCC(CC1)(CC2)c1noc(n1)C(C)(F)F)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H22F5N5O/c1-19(23,24)18-28-16(31-33-18)20-7-10-21(11-8-20,12-9-20)17-30-29-15(32(17)2)13-5-3-4-6-14(13)22(25,26)27/h3-6H,7-12H2,1-2H3
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7n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
11-beta-Hydroxysteroid Dehydrogenase 1 (11-beta-HSD1)


(Rattus norvegicus (rat))
BDBM50340386
PNG
(3-(4-(ethylsulfonylmethyl)bicyclo[2.2.2]octan-1-yl...)
Show SMILES CCS(=O)(=O)CC12CCC(CC1)(CC2)c1nnc(-c2ccccc2C(F)(F)F)n1C
Show InChI InChI=1S/C21H26F3N3O2S/c1-3-30(28,29)14-19-8-11-20(12-9-19,13-10-19)18-26-25-17(27(18)2)15-6-4-5-7-16(15)21(22,23)24/h4-7H,3,8-14H2,1-2H3
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13n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of rat 11beta-HSD1


Bioorg Med Chem Lett 23: 3650-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.03.011
BindingDB Entry DOI: 10.7270/Q29S1SDM
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50131550
PNG
((3S)-3-{[(1S)-1-carbamoyl-2-{4-[difluoro(phosphono...)
Show SMILES NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)P(O)(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)Cc1ccc(cc1)C(F)(F)P(O)(O)=O
Show InChI InChI=1S/C23H25F4N3O11P2/c24-22(25,42(36,37)38)14-5-1-12(2-6-14)9-16(20(28)34)30-21(35)17(11-19(32)33)29-18(31)10-13-3-7-15(8-4-13)23(26,27)43(39,40)41/h1-8,16-17H,9-11H2,(H2,28,34)(H,29,31)(H,30,35)(H,32,33)(H2,36,37,38)(H2,39,40,41)/t16-,17-/m0/s1
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24n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Bioorg Med Chem 18: 1773-82 (2010)


Article DOI: 10.1016/j.bmc.2010.01.055
BindingDB Entry DOI: 10.7270/Q2X06811
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50336576
PNG
(3-Thiomorpholin-8-oxo-8H-acenaphtho[1,2-b]pyrrole-...)
Show SMILES O=c1nc2c3cccc4c(ccc(c2c1C#N)c34)N1CCSCC1
Show InChI InChI=1S/C19H13N3OS/c20-10-14-17-12-4-5-15(22-6-8-24-9-7-22)11-2-1-3-13(16(11)12)18(17)21-19(14)23/h1-5H,6-9H2
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58n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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190n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425955
PNG
(CHEMBL2314376)
Show SMILES CC(C)c1ccc(Sc2c[nH]c(=O)c(c2)C#N)cc1
Show InChI InChI=1S/C15H14N2OS/c1-10(2)11-3-5-13(6-4-11)19-14-7-12(8-16)15(18)17-9-14/h3-7,9-10H,1-2H3,(H,17,18)
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860n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447846
PNG
(CHEMBL3114555)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O3S/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447851
PNG
(CHEMBL3114560)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O3/c1-19(2,3)16(24)18(26)23-8-4-5-15(23)17(25)22-11-13-9-14(20)7-6-12(13)10-21/h6-7,9,15-16,24H,4-5,8,10-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447850
PNG
(CHEMBL3114559)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C20H30ClN3O3/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370961
PNG
(CHEMBL376902)
Show SMILES OC(=O)c1cc(Br)ccc1-c1ccc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)o1
Show InChI InChI=1S/C21H11BrCl2N2O5/c22-10-1-4-13(14(7-10)21(29)30)18-6-3-12(31-18)9-15-19(27)25-26(20(15)28)11-2-5-16(23)17(24)8-11/h1-9H,(H,25,27)(H,29,30)/b15-9-
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2.19E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay


Bioorg Med Chem 15: 656-62 (2006)


Article DOI: 10.1016/j.bmc.2006.10.058
BindingDB Entry DOI: 10.7270/Q2959JC3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425956
PNG
(CHEMBL2314375)
Show SMILES Cc1ccc(Sc2c[nH]c(=O)c(c2)C#N)cc1
Show InChI InChI=1S/C13H10N2OS/c1-9-2-4-11(5-3-9)17-12-6-10(7-14)13(16)15-8-12/h2-6,8H,1H3,(H,15,16)
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2.52E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425963
PNG
(CHEMBL2314369)
Show SMILES O=C1C(=C(C#N)C#N)c2cccc3cccc1c23
Show InChI InChI=1S/C15H6N2O/c16-7-10(8-17)14-11-5-1-3-9-4-2-6-12(13(9)11)15(14)18/h1-6H
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2.85E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447845
PNG
(CHEMBL3114553)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425957
PNG
(CHEMBL2314374)
Show SMILES O=c1[nH]cc(Sc2ccccc2)cc1C#N
Show InChI InChI=1S/C12H8N2OS/c13-7-9-6-11(8-14-12(9)15)16-10-4-2-1-3-5-10/h1-6,8H,(H,14,15)
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3.29E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447848
PNG
(CHEMBL3114557)
Show SMILES CN1CCN([C@@H](C1)C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](O)C(C)(C)C
Show InChI InChI=1S/C20H31ClN4O3/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27)/t16-,17-/m0/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447847
PNG
(CHEMBL3114556)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O4/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447849
PNG
(CHEMBL3114558)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H29ClN4O3/c1-19(2,3)16(25)18(27)24-7-6-22-11-15(24)17(26)23-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,22,25H,6-7,9-11,21H2,1-3H3,(H,23,26)/t15-,16-/m0/s1
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4.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425953
PNG
(CHEMBL2314378)
Show SMILES Brc1ccc(Sc2c[nH]c(=O)c(c2)C#N)cc1
Show InChI InChI=1S/C12H7BrN2OS/c13-9-1-3-10(4-2-9)17-11-5-8(6-14)12(16)15-7-11/h1-5,7H,(H,15,16)
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4.83E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425952
PNG
(CHEMBL2314379)
Show SMILES Nc1ccc(Sc2c[nH]c(=O)c(c2)C#N)cc1
Show InChI InChI=1S/C12H9N3OS/c13-6-8-5-11(7-15-12(8)16)17-10-3-1-9(14)2-4-10/h1-5,7H,14H2,(H,15,16)
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5.31E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425960
PNG
(CHEMBL2314371)
Show SMILES O=c1[nH]cc(cc1C#N)-c1cccc2ccccc12
Show InChI InChI=1S/C16H10N2O/c17-9-12-8-13(10-18-16(12)19)15-7-3-5-11-4-1-2-6-14(11)15/h1-8,10H,(H,18,19)
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6.32E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM13990
PNG
(5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
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6.90E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


Bioorg Med Chem 18: 1773-82 (2010)


Article DOI: 10.1016/j.bmc.2010.01.055
BindingDB Entry DOI: 10.7270/Q2X06811
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425954
PNG
(CHEMBL2314377)
Show SMILES CCC(C)(C)c1ccc(Sc2c[nH]c(=O)c(c2)C#N)cc1
Show InChI InChI=1S/C17H18N2OS/c1-4-17(2,3)13-5-7-14(8-6-13)21-15-9-12(10-18)16(20)19-11-15/h5-9,11H,4H2,1-3H3,(H,19,20)
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7.09E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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7.18E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying MgATP levels by double couple...


Bioorg Med Chem 15: 656-62 (2006)


Article DOI: 10.1016/j.bmc.2006.10.058
BindingDB Entry DOI: 10.7270/Q2959JC3
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370961
PNG
(CHEMBL376902)
Show SMILES OC(=O)c1cc(Br)ccc1-c1ccc(\C=C2\C(=O)NN(C2=O)c2ccc(Cl)c(Cl)c2)o1
Show InChI InChI=1S/C21H11BrCl2N2O5/c22-10-1-4-13(14(7-10)21(29)30)18-6-3-12(31-18)9-15-19(27)25-26(20(15)28)11-2-5-16(23)17(24)8-11/h1-9H,(H,25,27)(H,29,30)/b15-9-
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7.92E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presence of varying MgATP levels by double couple...


Bioorg Med Chem 15: 656-62 (2006)


Article DOI: 10.1016/j.bmc.2006.10.058
BindingDB Entry DOI: 10.7270/Q2959JC3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425959
PNG
(CHEMBL2314372)
Show SMILES Clc1ccc(cc1)-c1c[nH]c(=O)c(c1)C#N
Show InChI InChI=1S/C12H7ClN2O/c13-11-3-1-8(2-4-11)10-5-9(6-14)12(16)15-7-10/h1-5,7H,(H,15,16)
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8.19E+3n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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9.48E+3n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells by double coupled assay


Bioorg Med Chem 15: 656-62 (2006)


Article DOI: 10.1016/j.bmc.2006.10.058
BindingDB Entry DOI: 10.7270/Q2959JC3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425961
PNG
(CHEMBL1539493)
Show SMILES O=c1[nH]cc(cc1C#N)-c1ccccc1
Show InChI InChI=1S/C12H8N2O/c13-7-10-6-11(8-14-12(10)15)9-4-2-1-3-5-9/h1-6,8H,(H,14,15)
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1.04E+4n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Shikimate kinase


(Helicobacter pylori (strain ATCC 700392 / 26695) (...)
BDBM50370962
PNG
(CHEMBL223867)
Show SMILES COc1cc(C=O)ccc1OCc1ccccc1COc1ccc(C=C2SC(S)=NC2=O)cc1OC
Show InChI InChI=1S/C27H23NO6S2/c1-31-23-11-17(13-25-26(30)28-27(35)36-25)7-9-21(23)33-15-19-5-3-4-6-20(19)16-34-22-10-8-18(14-29)12-24(22)32-2/h3-14H,15-16H2,1-2H3,(H,28,30,35)
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1.07E+4n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Helicobacter pylori SS1 recombinant shikimate kinase expressed in BL21 (DE3) cells in presesnce of varying shikimate levels by double c...


Bioorg Med Chem 15: 656-62 (2006)


Article DOI: 10.1016/j.bmc.2006.10.058
BindingDB Entry DOI: 10.7270/Q2959JC3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425958
PNG
(CHEMBL2314373)
Show SMILES O=c1[nH]cc(cc1C#N)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H12N2O/c19-11-16-10-17(12-20-18(16)21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-10,12H,(H,20,21)
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1.26E+4n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447846
PNG
(CHEMBL3114555)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O3S/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447851
PNG
(CHEMBL3114560)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O3/c1-19(2,3)16(24)18(26)23-8-4-5-15(23)17(25)22-11-13-9-14(20)7-6-12(13)10-21/h6-7,9,15-16,24H,4-5,8,10-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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>1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447847
PNG
(CHEMBL3114556)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O4/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447845
PNG
(CHEMBL3114553)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447850
PNG
(CHEMBL3114559)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C20H30ClN3O3/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447848
PNG
(CHEMBL3114557)
Show SMILES CN1CCN([C@@H](C1)C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](O)C(C)(C)C
Show InChI InChI=1S/C20H31ClN4O3/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27)/t16-,17-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447849
PNG
(CHEMBL3114558)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C19H29ClN4O3/c1-19(2,3)16(25)18(27)24-7-6-22-11-15(24)17(26)23-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,22,25H,6-7,9-11,21H2,1-3H3,(H,23,26)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425951
PNG
(CHEMBL2314380)
Show SMILES CC(C)c1ccc(Sc2cc(C#N)c(=O)n(Cc3ccccc3)c2)cc1
Show InChI InChI=1S/C22H20N2OS/c1-16(2)18-8-10-20(11-9-18)26-21-12-19(13-23)22(25)24(15-21)14-17-6-4-3-5-7-17/h3-12,15-16H,14H2,1-2H3
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1.53E+4n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM22853
PNG
(1,2-Dione-Based Compound, 10 | 1,2-dihydroacenapht...)
Show SMILES O=c1c2cccc3cccc(c23)c1=O
Show InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H
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5.70E+4n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50425962
PNG
(2-Hydroxynicotinonitrile | CHEMBL2314370)
Show SMILES O=c1[nH]cccc1C#N
Show InChI InChI=1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
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1.09E+5n/an/an/an/an/an/an/an/a



Dalian University of Technology

Curated by ChEMBL


Assay Description
Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay


Eur J Med Chem 60: 410-20 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.016
BindingDB Entry DOI: 10.7270/Q2959JVC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM13990
PNG
(5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
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1.64E+5n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Bioorg Med Chem 18: 1773-82 (2010)


Article DOI: 10.1016/j.bmc.2010.01.055
BindingDB Entry DOI: 10.7270/Q2X06811
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM50139058
PNG
(CHEMBL3752213)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(c1F)-c1cc2cnc(NC[C@H](C)NC(=O)OC)cc2cc1OC
Show InChI InChI=1S/C24H28F2N4O5S/c1-5-8-36(32,33)30-19-7-6-18(25)22(23(19)26)17-9-16-13-28-21(11-15(16)10-20(17)34-3)27-12-14(2)29-24(31)35-4/h6-7,9-11,13-14,30H,5,8,12H2,1-4H3,(H,27,28)(H,29,31)/t14-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Shanghai Hengrui Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of B-Raf V600E mutant (unknown origin) by lantha screen assay


Bioorg Med Chem Lett 26: 819-23 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.086
BindingDB Entry DOI: 10.7270/Q2W097S9
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50105327
PNG
(JNJ-26481585 | QUISINOSTAT | Quisinostat)
Show SMILES Cn1cc(CNCC2CCN(CC2)c2ncc(cn2)C(=O)NO)c2ccccc12
Show InChI InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
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n/an/a 0.110n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human HDAC1 expressed in baculovirus infected Sf9 cells using RHKK-Ac as substrate by fluorescence analysis


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Phosphodiesterase 6C (PDE6C)


(Homo sapiens (Human))
BDBM50196772
PNG
(CHEMBL3936651)
Show SMILES CCOc1ccc(OC2CCN(CC2)c2ncc(cn2)C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
Show InChI InChI=1S/C26H30N8O5/c1-4-19-21-22(33(3)31-19)25(36)30-23(29-21)18-12-17(6-7-20(18)38-5-2)39-16-8-10-34(11-9-16)26-27-13-15(14-28-26)24(35)32-37/h6-7,12-14,16,37H,4-5,8-11H2,1-3H3,(H,32,35)(H,29,30,36)
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n/an/a 0.130n/an/an/an/an/an/a



University of Navarra

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal GST tagged PDE6C (unknown origin) expressed in baculovirus infected Sf9 cells using cGMP as substrate by malachi...


J Med Chem 59: 8967-9004 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00908
BindingDB Entry DOI: 10.7270/Q2KP8448
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50104550
PNG
(5-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)
Show SMILES C[C@H](CNCCc1ccc(=O)n(C)c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C38H48N4O2/c1-24-17-25(2)19-29(18-24)36-35(26(3)21-39-16-15-28-9-14-34(43)41(6)22-28)32-20-30(10-13-33(32)40-36)38(4,5)37(44)42-23-27-7-11-31(42)12-8-27/h9-10,13-14,17-20,22,26-27,31,39-40H,7-8,11-12,15-16,21,23H2,1-6H3/t26-,27?,31?/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding inhibition towards human pituitary gonadotropin-releasing hormone receptor using [125I]-buserelin.


Bioorg Med Chem Lett 11: 2597-602 (2001)


Article DOI: 10.1016/s0960-894x(01)00512-1
BindingDB Entry DOI: 10.7270/Q2NV9HKC
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50104554
PNG
(5-(2-{(S)-2-[5-[2-(2-Aza-bicyclo[2.2.2]oct-2-yl)-1...)
Show SMILES C[C@H](CNCCc1ccc(=O)[nH]c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C37H46N4O2/c1-23-16-24(2)18-28(17-23)35-34(25(3)20-38-15-14-26-8-13-33(42)39-21-26)31-19-29(9-12-32(31)40-35)37(4,5)36(43)41-22-27-6-10-30(41)11-7-27/h8-9,12-13,16-19,21,25,27,30,38,40H,6-7,10-11,14-15,20,22H2,1-5H3,(H,39,42)/t25-,27?,30?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro functional antagonism via inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned Chinese hamster ovary (CHO) cells sta...


Bioorg Med Chem Lett 11: 2597-602 (2001)


Article DOI: 10.1016/s0960-894x(01)00512-1
BindingDB Entry DOI: 10.7270/Q2NV9HKC
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50110618
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-(2-(3,5-dimethy...)
Show SMILES C[C@H](CNCCc1cnc2nc[nH]c2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C38H46N6O/c1-23-14-24(2)16-28(15-23)35-34(25(3)19-39-13-12-27-17-33-36(40-20-27)42-22-41-33)31-18-29(8-11-32(31)43-35)38(4,5)37(45)44-21-26-6-9-30(44)10-7-26/h8,11,14-18,20,22,25-26,30,39,43H,6-7,9-10,12-13,19,21H2,1-5H3,(H,40,41,42)/t25-,26?,30?/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


Article DOI: 10.1016/s0960-894x(02)00026-4
BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Homo sapiens (Human))
BDBM50110623
PNG
(1-(2-Aza-bicyclo[2.2.2]oct-2-yl)-2-[3-{(S)-2-[2-(1...)
Show SMILES C[C@H](CNCCc1ccc2nc[nH]c2c1)c1c([nH]c2ccc(cc12)C(C)(C)C(=O)N1CC2CCC1CC2)-c1cc(C)cc(C)c1
Show InChI InChI=1S/C39H47N5O/c1-24-16-25(2)18-29(17-24)37-36(26(3)21-40-15-14-27-8-12-34-35(19-27)42-23-41-34)32-20-30(9-13-33(32)43-37)39(4,5)38(45)44-22-28-6-10-31(44)11-7-28/h8-9,12-13,16-20,23,26,28,31,40,43H,6-7,10-11,14-15,21-22H2,1-5H3,(H,41,42)/t26-,28?,31?/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [125I]-buserelin binding to human pituitary gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 827-32 (2002)


Article DOI: 10.1016/s0960-894x(02)00026-4
BindingDB Entry DOI: 10.7270/Q2G73D1X
More data for this
Ligand-Target Pair
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