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Compile Data Set for Download or QSAR

Found 181 hits from Central South University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50335557
PNG
(CHEMBL1652605 | N,N-dipropyl-N'-[4-({[(1H-imidazol...)
Show SMILES CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
Show InChI InChI=1S/C28H45N7/c1-5-16-34(17-6-2)19-8-7-18-32(3)21-25-9-11-26(12-10-25)22-35(23-27-29-13-14-30-27)24-28-31-15-20-33(28)4/h9-15,20H,5-8,16-19,21-24H2,1-4H3,(H,29,30)
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n/an/a 0.610n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysis


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456684
PNG
(CHEMBL4207230)
Show SMILES O=C(Nc1ccc2CC(=O)NCc2c1)c1ccccc1
Show InChI InChI=1S/C16H14N2O2/c19-15-9-12-6-7-14(8-13(12)10-17-15)18-16(20)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,19)(H,18,20)
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n/an/a 1.30n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456683
PNG
(CHEMBL4207758)
Show SMILES Nc1ccc2CC(=O)NCc2c1
Show InChI InChI=1S/C9H10N2O/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-3H,4-5,10H2,(H,11,12)
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n/an/a 1.40n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 3.5n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458281
PNG
(CHEMBL4217502)
Show SMILES COc1ccc2[nH]c(CNCc3ccc(CN(CCNCc4ccccn4)CCNCc4ccccn4)cc3)nc2c1
Show InChI InChI=1S/C33H40N8O/c1-42-30-12-13-31-32(20-30)40-33(39-31)24-36-21-26-8-10-27(11-9-26)25-41(18-16-34-22-28-6-2-4-14-37-28)19-17-35-23-29-7-3-5-15-38-29/h2-15,20,34-36H,16-19,21-25H2,1H3,(H,39,40)
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n/an/a<4n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458294
PNG
(CHEMBL4210165)
Show SMILES C(CN(CCNCc1ccccn1)Cc1ccc(CNCc2nc3ccccc3[nH]2)cc1)NCc1ccccn1
Show InChI InChI=1S/C32H38N8/c1-2-10-31-30(9-1)38-32(39-31)24-35-21-26-11-13-27(14-12-26)25-40(19-17-33-22-28-7-3-5-15-36-28)20-18-34-23-29-8-4-6-16-37-29/h1-16,33-35H,17-25H2,(H,38,39)
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n/an/a<4n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456697
PNG
(CHEMBL4213792)
Show SMILES O=C(Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H18N2O3/c26-21-14-18-11-12-20(24-22(27)16-7-3-1-4-8-16)13-19(18)15-25(21)23(28)17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,27)
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n/an/a 5.10n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458283
PNG
(CHEMBL4212661)
Show SMILES CN(CCc1ccccc1)C[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1
Show InChI InChI=1/C26H32N6/c1-30(12-9-21-5-3-2-4-6-21)17-22-10-13-31(18-22)14-11-23-16-27-26-8-7-24(15-25(23)26)32-19-28-29-20-32/h2-8,15-16,19-20,22,27H,9-14,17-18H2,1H3/t22-/s2
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50074178
PNG
((1-Methyl-1-phenyl-ethyl)-{(S)-1-[2-(5-[1,2,4]tria...)
Show SMILES CC(C)(NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1)c1ccccc1
Show InChI InChI=1S/C26H32N6/c1-26(2,22-6-4-3-5-7-22)28-15-20-10-12-31(17-20)13-11-21-16-27-25-9-8-23(14-24(21)25)32-18-29-30-19-32/h3-9,14,16,18-20,27-28H,10-13,15,17H2,1-2H3/t20-/m0/s1
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458290
PNG
(CHEMBL4215051)
Show SMILES CC(NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1)c1ccccc1
Show InChI InChI=1/C25H30N6/c1-19(21-5-3-2-4-6-21)26-14-20-9-11-30(16-20)12-10-22-15-27-25-8-7-23(13-24(22)25)31-17-28-29-18-31/h2-8,13,15,17-20,26-27H,9-12,14,16H2,1H3/t19?,20-/s2
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50074167
PNG
(CHEMBL348815 | Phenethyl-{(S)-1-[2-(5-[1,2,4]triaz...)
Show SMILES C(Cc1ccccc1)NC[C@@H]1CCN(CCc2c[nH]c3ccc(cc23)-n2cnnc2)C1
Show InChI InChI=1S/C25H30N6/c1-2-4-20(5-3-1)8-11-26-15-21-9-12-30(17-21)13-10-22-16-27-25-7-6-23(14-24(22)25)31-18-28-29-19-31/h1-7,14,16,18-19,21,26-27H,8-13,15,17H2/t21-/m0/s1
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n/an/a>7n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456686
PNG
(CHEMBL4209728)
Show SMILES Cc1cccc(c1)C(=O)Nc1ccc2CC(=O)NCc2c1
Show InChI InChI=1S/C17H16N2O2/c1-11-3-2-4-13(7-11)17(21)19-15-6-5-12-9-16(20)18-10-14(12)8-15/h2-8H,9-10H2,1H3,(H,18,20)(H,19,21)
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n/an/a 7.90n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456685
PNG
(CHEMBL4212110)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc2CC(=O)NCc2c1
Show InChI InChI=1S/C16H13ClN2O2/c17-13-3-1-2-11(6-13)16(21)19-14-5-4-10-8-15(20)18-9-12(10)7-14/h1-7H,8-9H2,(H,18,20)(H,19,21)
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n/an/a 9.10n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456695
PNG
(CHEMBL4214643)
Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)NCc2c1
Show InChI InChI=1S/C17H16N2O3/c1-22-15-5-3-2-4-14(15)17(21)19-13-7-6-11-9-16(20)18-10-12(11)8-13/h2-8H,9-10H2,1H3,(H,18,20)(H,19,21)
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n/an/a 9.30n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456700
PNG
(CHEMBL4205425)
Show SMILES COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O
Show InChI InChI=1S/C24H19ClN2O4/c1-31-21-8-3-2-7-20(21)24(30)27-14-17-12-19(10-9-15(17)13-22(27)28)26-23(29)16-5-4-6-18(25)11-16/h2-12H,13-14H2,1H3,(H,26,29)
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n/an/a 11n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458288
PNG
(CHEMBL4218006)
Show SMILES Cc1ccsc1CN1CCC2(CCN(Cc3ccc(cc3)C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)C2)CC1
Show InChI InChI=1S/C30H37N7OS/c1-23-6-17-39-26(23)19-35-14-7-30(8-15-35)9-16-36(22-30)18-24-2-4-25(5-3-24)29(38)37(20-27-31-10-11-32-27)21-28-33-12-13-34-28/h2-6,10-13,17H,7-9,14-16,18-22H2,1H3,(H,31,32)(H,33,34)
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n/an/a 11n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456689
PNG
(CHEMBL4205954)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C23H17ClN2O3/c24-19-8-4-7-17(11-19)22(28)25-20-10-9-16-13-21(27)26(14-18(16)12-20)23(29)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,28)
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n/an/a 13n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458286
PNG
(CHEMBL2367715)
Show SMILES C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12
Show InChI InChI=1S/C32H37N7O2/c1-22(27-12-6-9-24-8-2-3-11-28(24)27)38-31(41)29(13-7-19-37-32(33)34)39-30(40)25-16-14-23(15-17-25)20-35-21-26-10-4-5-18-36-26/h2-6,8-12,14-18,22,29,35H,7,13,19-21H2,1H3,(H,38,41)(H,39,40)(H4,33,34,37)/t22-,29-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1alpha from CXCR4 in human MT4 cells after 2 hrs by scintillation counting analysis


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456691
PNG
(CHEMBL4210316)
Show SMILES Cc1cccc(c1)C(=O)N1Cc2cc(NC(=O)c3cccc(Cl)c3)ccc2CC1=O
Show InChI InChI=1S/C24H19ClN2O3/c1-15-4-2-6-18(10-15)24(30)27-14-19-12-21(9-8-16(19)13-22(27)28)26-23(29)17-5-3-7-20(25)11-17/h2-12H,13-14H2,1H3,(H,26,29)
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n/an/a 14n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456692
PNG
(CHEMBL4209803)
Show SMILES Cc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(C)c1
Show InChI InChI=1S/C25H22N2O3/c1-16-5-3-7-19(11-16)24(29)26-22-10-9-18-14-23(28)27(15-21(18)13-22)25(30)20-8-4-6-17(2)12-20/h3-13H,14-15H2,1-2H3,(H,26,29)
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n/an/a 14n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456690
PNG
(CHEMBL4217663)
Show SMILES Clc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C23H16Cl2N2O3/c24-18-5-1-3-15(9-18)22(29)26-20-8-7-14-12-21(28)27(13-17(14)11-20)23(30)16-4-2-6-19(25)10-16/h1-11H,12-13H2,(H,26,29)
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n/an/a 14n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458287
PNG
(CHEMBL4213081)
Show SMILES CC(C)CN1CCC2(C1)CCN(Cc1ccc(cc1)C(=O)N(Cc1ncc[nH]1)Cc1ncc[nH]1)CC2
Show InChI InChI=1S/C28H39N7O/c1-22(2)17-34-16-9-28(21-34)7-14-33(15-8-28)18-23-3-5-24(6-4-23)27(36)35(19-25-29-10-11-30-25)20-26-31-12-13-32-26/h3-6,10-13,22H,7-9,14-21H2,1-2H3,(H,29,30)(H,31,32)
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n/an/a 15n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456693
PNG
(CHEMBL4214430)
Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C24H19ClN2O4/c1-31-21-8-3-2-7-20(21)23(29)26-19-10-9-15-13-22(28)27(14-17(15)12-19)24(30)16-5-4-6-18(25)11-16/h2-12H,13-14H2,1H3,(H,26,29)
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n/an/a 17n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456699
PNG
(CHEMBL4213253)
Show SMILES COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O
Show InChI InChI=1S/C24H20N2O4/c1-30-21-10-6-5-9-20(21)24(29)26-15-18-13-19(12-11-17(18)14-22(26)27)25-23(28)16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)
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n/an/a 19n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458292
PNG
(CHEMBL4218011)
Show SMILES Nc1cc(nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)N1CCNCC1
Show InChI InChI=1S/C25H40N8/c26-23-17-24(33-15-13-27-14-16-33)32-25(31-23)30-19-21-9-7-20(8-10-21)18-28-11-4-12-29-22-5-2-1-3-6-22/h7-10,17,22,27-29H,1-6,11-16,18-19H2,(H3,26,30,31,32)
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n/an/a<20n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458293
PNG
(CHEMBL4205801)
Show SMILES Nc1cc(nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1)N1CCN(CCCP(O)(O)=O)CC1
Show InChI InChI=1S/C28H47N8O3P/c29-26-20-27(36-17-15-35(16-18-36)14-5-19-40(37,38)39)34-28(33-26)32-22-24-10-8-23(9-11-24)21-30-12-4-13-31-25-6-2-1-3-7-25/h8-11,20,25,30-31H,1-7,12-19,21-22H2,(H2,37,38,39)(H3,29,32,33,34)
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n/an/a<20n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458297
PNG
(CHEMBL4213087)
Show SMILES CN1CCN(CC1)c1cc(N)nc(NCc2ccc(CNCCCNC3CCCCC3)cc2)n1
Show InChI InChI=1S/C26H42N8/c1-33-14-16-34(17-15-33)25-18-24(27)31-26(32-25)30-20-22-10-8-21(9-11-22)19-28-12-5-13-29-23-6-3-2-4-7-23/h8-11,18,23,28-29H,2-7,12-17,19-20H2,1H3,(H3,27,30,31,32)
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n/an/a<20n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456696
PNG
(CHEMBL4214707)
Show SMILES Cc1cccc(c1)C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C24H19ClN2O3/c1-15-4-2-5-17(10-15)23(29)26-21-9-8-16-13-22(28)27(14-19(16)12-21)24(30)18-6-3-7-20(25)11-18/h2-12H,13-14H2,1H3,(H,26,29)
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n/an/a 21n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456682
PNG
(CHEMBL4210041)
Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1OC
Show InChI InChI=1S/C25H22N2O5/c1-31-21-9-5-3-7-19(21)24(29)26-18-12-11-16-14-23(28)27(15-17(16)13-18)25(30)20-8-4-6-10-22(20)32-2/h3-13H,14-15H2,1-2H3,(H,26,29)
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n/an/a 22n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456694
PNG
(CHEMBL4205144)
Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1cccc(C)c1
Show InChI InChI=1S/C25H22N2O4/c1-16-6-5-7-18(12-16)25(30)27-15-19-13-20(11-10-17(19)14-23(27)28)26-24(29)21-8-3-4-9-22(21)31-2/h3-13H,14-15H2,1-2H3,(H,26,29)
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n/an/a 26n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456688
PNG
(CHEMBL4218191)
Show SMILES Cc1cccc(c1)C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O
Show InChI InChI=1S/C24H20N2O3/c1-16-6-5-9-19(12-16)24(29)26-15-20-13-21(11-10-18(20)14-22(26)27)25-23(28)17-7-3-2-4-8-17/h2-13H,14-15H2,1H3,(H,25,28)
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n/an/a 26n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50458279
PNG
(CHEMBL4206706)
Show SMILES CCCN(CCC)CCCCNCc1ccc(cc1)C(=O)N(Cc1ncc[nH]1)Cc1ncc[nH]1
Show InChI InChI=1S/C26H39N7O/c1-3-16-32(17-4-2)18-6-5-11-27-19-22-7-9-23(10-8-22)26(34)33(20-24-28-12-13-29-24)21-25-30-14-15-31-25/h7-10,12-15,27H,3-6,11,16-21H2,1-2H3,(H,28,29)(H,30,31)
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n/an/a 27n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of SDF-1 binding to CXCR4 (unknown origin)


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM25150
PNG
((2E)-N-hydroxy-3-[3-(phenylsulfamoyl)phenyl]prop-2...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
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n/an/a 27n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Fluor de Lys as substrate by fluorescence assay


Bioorg Med Chem Lett 23: 3200-3 (2013)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456687
PNG
(CHEMBL4208866)
Show SMILES Clc1cccc(c1)C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O
Show InChI InChI=1S/C23H17ClN2O3/c24-19-8-4-7-17(11-19)23(29)26-14-18-12-20(10-9-16(18)13-21(26)27)25-22(28)15-5-2-1-3-6-15/h1-12H,13-14H2,(H,25,28)
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n/an/a 28n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50143052
PNG
(CHEMBL3760001)
Show SMILES OC[C@H]1O[C@H]2OC[C@H](O[C@@H]2[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)c1ccccc1
Show InChI InChI=1/C23H24O9/c24-11-17-20(28)21(32-19(27)9-7-13-6-8-15(25)16(26)10-13)22-23(31-17)29-12-18(30-22)14-4-2-1-3-5-14/h1-10,17-18,20-26,28H,11-12H2/b9-7+/t17-,18+,20-,21+,22-,23-/s2
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n/an/a 28n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus neuraminidase


Eur J Med Chem 109: 199-205 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.031
BindingDB Entry DOI: 10.7270/Q29S1SVF
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50456698
PNG
(CHEMBL4209518)
Show SMILES COc1ccccc1C(=O)Nc1ccc2CC(=O)N(Cc2c1)C(=O)c1ccccc1
Show InChI InChI=1S/C24H20N2O4/c1-30-21-10-6-5-9-20(21)23(28)25-19-12-11-17-14-22(27)26(15-18(17)13-19)24(29)16-7-3-2-4-8-16/h2-13H,14-15H2,1H3,(H,25,28)
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n/an/a 29n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method


Eur J Med Chem 138: 738-747 (2017)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50143056
PNG
(CHEMBL3759877)
Show SMILES COc1cccc(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]3OC[C@H](O[C@H]23)c2ccccc2)c1
Show InChI InChI=1/C24H26O8/c1-28-17-9-5-6-15(12-17)10-11-20(26)32-22-21(27)18(13-25)31-24-23(22)30-19(14-29-24)16-7-3-2-4-8-16/h2-12,18-19,21-25,27H,13-14H2,1H3/b11-10+/t18-,19+,21-,22+,23-,24-/s2
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n/an/a 30n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus neuraminidase


Eur J Med Chem 109: 199-205 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.031
BindingDB Entry DOI: 10.7270/Q29S1SVF
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50143053
PNG
(CHEMBL3759493)
Show SMILES OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)c1ccccc1
Show InChI InChI=1/C23H24O9/c24-11-17-20(28)21(32-19(27)9-7-13-6-8-15(25)16(26)10-13)22-23(31-17)29-12-18(30-22)14-4-2-1-3-5-14/h1-10,17-18,20-26,28H,11-12H2/b9-7+/t17-,18-,20-,21+,22-,23-/s2
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n/an/a 30n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus neuraminidase


Eur J Med Chem 109: 199-205 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.031
BindingDB Entry DOI: 10.7270/Q29S1SVF
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM29589
PNG
(Faridak | LBH-589 | LBH-589B | Panobinostat)
Show SMILES Cc1[nH]c2ccccc2c1CCNCc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
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n/an/a 30n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of HDAC in human HeLa cells using Fluor de Lys as substrate by fluorescence assay


Bioorg Med Chem Lett 23: 3200-3 (2013)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50155310
PNG
(CHEMBL3779982)
Show SMILES C(CNCc1ccc(CNc2nc(NC3CCNCC3)c3ccccc3n2)cc1)CNC1CCCCC1
Show InChI InChI=1S/C30H43N7/c1-2-7-25(8-3-1)33-18-6-17-32-21-23-11-13-24(14-12-23)22-34-30-36-28-10-5-4-9-27(28)29(37-30)35-26-15-19-31-20-16-26/h4-5,9-14,25-26,31-33H,1-3,6-8,15-22H2,(H2,34,35,36,37)
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n/an/a 36n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Displacement of [125I]SDF-1 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method


Eur J Med Chem 149: 148-169 (2018)

More data for this
Ligand-Target Pair
Prokineticin 2 (PK2)


(Homo sapiens (Human))
BDBM121129
PNG
(A457 | US8722896, (+/-)-1-Benzyl-N-(9-chloro-3,4- ...)
Show SMILES CC(C)CN(Cc1cc(Cl)c2OCCCOc2c1)C(=O)C1CCN(Cc2ccccc2)C1
Show InChI InChI=1/C26H33ClN2O3/c1-19(2)15-29(17-21-13-23(27)25-24(14-21)31-11-6-12-32-25)26(30)22-9-10-28(18-22)16-20-7-4-3-5-8-20/h3-5,7-8,13-14,19,22H,6,9-12,15-18H2,1-2H3
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n/an/a 40n/a 7.80n/an/a7.537



Central South University



Assay Description
Briefly, Chinese hamster ovary cells stably expressing the photoprotein aequorin were transiently transfected with WT or respective mutant PKR2-expre...


J Biol Chem 289: 15518-26 (2014)


Article DOI: 10.1074/jbc.M114.556381
BindingDB Entry DOI: 10.7270/Q2H9943S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50363196
PNG
(CHEMBL1944698)
Show SMILES CN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
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n/an/a 42n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant FLT3 after 1 hr by LanthaScreen assay platform


Eur J Med Chem 95: 104-15 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.034
BindingDB Entry DOI: 10.7270/Q2CZ38WS
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50143058
PNG
(CHEMBL3758438)
Show SMILES COc1cccc(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@H]3OC[C@@H](O[C@H]23)c2ccccc2)c1
Show InChI InChI=1/C24H26O8/c1-28-17-9-5-6-15(12-17)10-11-20(26)32-22-21(27)18(13-25)31-24-23(22)30-19(14-29-24)16-7-3-2-4-8-16/h2-12,18-19,21-25,27H,13-14H2,1H3/b11-10+/t18-,19-,21-,22+,23-,24-/s2
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n/an/a 43n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus neuraminidase


Eur J Med Chem 109: 199-205 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.031
BindingDB Entry DOI: 10.7270/Q29S1SVF
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50269734
PNG
(CHEMBL4068888)
Show SMILES CCN(CC)Cc1ccc(NC(=O)c2ccccc2)c(c1)C(=O)C(=O)N(CC)CC
Show InChI InChI=1S/C24H31N3O3/c1-5-26(6-2)17-18-14-15-21(25-23(29)19-12-10-9-11-13-19)20(16-18)22(28)24(30)27(7-3)8-4/h9-16H,5-8,17H2,1-4H3,(H,25,29)
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n/an/a 45n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method


Bioorg Med Chem Lett 27: 4180-4184 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50269737
PNG
(CHEMBL4063877)
Show SMILES CN1CCN(Cc2ccc3N(C(=O)c4ccccc4)C(=O)C(=O)c3c2)CC1
Show InChI InChI=1S/C21H21N3O3/c1-22-9-11-23(12-10-22)14-15-7-8-18-17(13-15)19(25)21(27)24(18)20(26)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method


Bioorg Med Chem Lett 27: 4180-4184 (2017)

More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 50n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method


Bioorg Med Chem Lett 27: 4180-4184 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50143054
PNG
(CHEMBL3758909)
Show SMILES OC[C@H]1O[C@H]2OC[C@H](O[C@@H]2[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)c1ccccc1
Show InChI InChI=1/C23H24O8/c24-12-17-20(27)21(31-19(26)11-8-14-6-9-16(25)10-7-14)22-23(30-17)28-13-18(29-22)15-4-2-1-3-5-15/h1-11,17-18,20-25,27H,12-13H2/b11-8+/t17-,18+,20-,21+,22-,23-/s2
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n/an/a 78n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus neuraminidase


Eur J Med Chem 109: 199-205 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.031
BindingDB Entry DOI: 10.7270/Q29S1SVF
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50143050
PNG
(CHEMBL3759226)
Show SMILES CSCC[C@@H](N)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]2OC[C@H](O[C@H]12)c1ccccc1
Show InChI InChI=1/C19H27NO7S/c1-28-8-7-12(20)18(23)27-16-15(22)13(9-21)26-19-17(16)25-14(10-24-19)11-5-3-2-4-6-11/h2-6,12-17,19,21-22H,7-10,20H2,1H3/t12-,13-,14+,15-,16+,17-,19-/s2
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n/an/a 78n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus neuraminidase


Eur J Med Chem 109: 199-205 (2016)


Article DOI: 10.1016/j.ejmech.2015.12.031
BindingDB Entry DOI: 10.7270/Q29S1SVF
More data for this
Ligand-Target Pair
Cholinesterases; ACHE & BCHE


(Homo sapiens (Human))
BDBM50269742
PNG
(CHEMBL4085450)
Show SMILES O=C(N1C(=O)C(=O)c2cc(CN3CCCCC3)ccc12)c1ccccc1
Show InChI InChI=1S/C21H20N2O3/c24-19-17-13-15(14-22-11-5-2-6-12-22)9-10-18(17)23(21(19)26)20(25)16-7-3-1-4-8-16/h1,3-4,7-10,13H,2,5-6,11-12,14H2
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n/an/a 79n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method


Bioorg Med Chem Lett 27: 4180-4184 (2017)

More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50079398
PNG
(CHEMBL3417187)
Show SMILES ONC(=O)CCCCCCN1C\C=C\CCOc2cccc(c2)-c2ccnc(Nc3cccc(C1)c3)n2
Show InChI InChI=1S/C29H35N5O3/c35-28(33-36)14-4-1-2-5-17-34-18-6-3-7-19-37-26-13-9-11-24(21-26)27-15-16-30-29(32-27)31-25-12-8-10-23(20-25)22-34/h3,6,8-13,15-16,20-21,36H,1-2,4-5,7,14,17-19,22H2,(H,33,35)(H,30,31,32)/b6-3+
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n/an/a 87n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of HDAC (unknown origin) using Fluor de Lys substrate after 2 hrs by microplate reader


Eur J Med Chem 95: 104-15 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.034
BindingDB Entry DOI: 10.7270/Q2CZ38WS
More data for this
Ligand-Target Pair
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