Found 163 hits with Last Name = 'kune?' and Initial = 'j' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50014323
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50121975
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PDB Article PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2D6 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50004000
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579850
(CHEMBL5088077)Show SMILES [H][C@@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1cccc2ccccc12 |r,c:6,TLB:14:13:1:10.9,22:23:1:10.9| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541552
(CHEMBL4648132)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1cccc2ccccc12 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C29H27NO6/c1-32-18-10-11-29-22-13-23-27(35-16-34-23)26(33-2)21(22)14-30(24(29)12-18)15-25(29)36-28(31)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,13,18,24-25H,12,14-16H2,1-2H3/t18-,24-,25+,29+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50004000
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50185307
(CHEMBL3822473)Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 180 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50004000
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM8610
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)Show SMILES [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 240 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP3A4 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541562
(CHEMBL4640945)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccccc1C |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C26H27NO6/c1-15-6-4-5-7-17(15)25(28)33-22-13-27-12-18-19(11-20-24(23(18)30-3)32-14-31-20)26(22)9-8-16(29-2)10-21(26)27/h4-9,11,16,21-22H,10,12-14H2,1-3H3/t16-,21-,22+,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50004000
((3aS,8aR)-1,3a,8-trimethyl-1,2,3,3a,8,8a-hexahydro...)Show SMILES CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 |r| Show InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50185305
(CHEMBL3822867)Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 420 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541559
(CHEMBL4644410)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccccc1OC |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C26H27NO7/c1-29-15-8-9-26-18-11-20-24(33-14-32-20)23(31-3)17(18)12-27(21(26)10-15)13-22(26)34-25(28)16-6-4-5-7-19(16)30-2/h4-9,11,15,21-22H,10,12-14H2,1-3H3/t15-,21-,22+,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 430 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM85509
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
| DrugBank Article PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50185306
(CHEMBL3823873)Show InChI InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 750 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP1A2 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541561
(CHEMBL4640168)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1cccc(C)c1 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C26H27NO6/c1-15-5-4-6-16(9-15)25(28)33-22-13-27-12-18-19(11-20-24(23(18)30-3)32-14-31-20)26(22)8-7-17(29-2)10-21(26)27/h4-9,11,17,21-22H,10,12-14H2,1-3H3/t17-,21-,22+,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 860 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Equus caballus (Horse)) | BDBM50541569
(CHEMBL4638699)Show SMILES [H][C@]1([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35CC[C@]12C)C=CC(=O)C4(C)C |r,c:29| Show InChI InChI=1S/C26H41NO2/c1-16(27(6)7)21-17(28)14-24(5)19-9-8-18-22(2,3)20(29)10-11-25(18)15-26(19,25)13-12-23(21,24)4/h10-11,16-19,21,28H,8-9,12-15H2,1-7H3/t16-,17+,18-,19-,21-,23+,24-,25+,26-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of horse serum BuChE using butyrylthiocholine chloride as substrate by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579848
(CHEMBL5086177)Show SMILES [H][C@]12C[C@H](OC(=O)c3ccccc3[N+]([O-])=O)C=C[C@@]11CCN2Cc2cc3OCOc3cc12 |r,c:17| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50579829
(CHEMBL5087321)Show SMILES [H][C@]12C[C@H](OC)[C@@H](OC(=O)c3ccc(Cl)c(c3)[N+]([O-])=O)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:21| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10404
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cholinesterase
(Equus caballus (Horse)) | BDBM50541570
(CHEMBL4638459)Show SMILES [H][C@@]1(CC[C@@]2(C)[C@]3([H])CC[C@]4([H])C(C=C[C@H](NC(=O)c5ccccc5)C4(C)C)=CC3=CC[C@]12C)[C@H](C)N(C)C |r,wU:15.15,32.37,6.6,wD:34.40,1.0,4.4,10.10,c:13,29,32,(30.59,-13.08,;29.04,-13.08,;29.96,-14.32,;29.04,-15.56,;27.59,-15.09,;27.59,-16.63,;26.25,-15.86,;26.25,-14.32,;26.25,-17.4,;24.92,-18.17,;23.59,-17.4,;23.99,-18.89,;23.59,-15.86,;22.25,-15.09,;20.92,-15.86,;20.92,-17.4,;19.59,-18.17,;18.26,-17.4,;18.26,-15.86,;16.92,-18.17,;16.92,-19.71,;15.59,-20.48,;14.26,-19.71,;14.26,-18.17,;15.59,-17.39,;22.25,-18.17,;21.48,-19.51,;23.02,-19.51,;23.63,-14.32,;24.92,-15.09,;24.92,-13.55,;26.25,-12.78,;27.59,-13.55,;27.59,-12.01,;29.44,-11.59,;28.36,-10.5,;30.93,-11.19,;31.33,-9.71,;32.02,-12.28,)| Show InChI InChI=1S/C33H46N2O/c1-22(35(6)7)26-18-20-33(5)28-15-14-27-24(21-25(28)17-19-32(26,33)4)13-16-29(31(27,2)3)34-30(36)23-11-9-8-10-12-23/h8-13,16-17,21-22,26-29H,14-15,18-20H2,1-7H3,(H,34,36)/t22-,26+,27+,28+,29-,32+,33-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of horse serum BuChE using butyrylthiocholine chloride as substrate by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579837
(CHEMBL5079347)Show SMILES [H][C@]12C[C@H](OC)[C@@H](OC(=O)N3CCCCC3)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:17| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.73E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM10404
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PDB Article PubMed
| n/a | n/a | 2.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541556
(CHEMBL4634465)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccccc1[N+]([O-])=O |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C25H24N2O8/c1-31-14-7-8-25-17-10-19-23(34-13-33-19)22(32-2)16(17)11-26(20(25)9-14)12-21(25)35-24(28)15-5-3-4-6-18(15)27(29)30/h3-8,10,14,20-21H,9,11-13H2,1-2H3/t14-,20-,21+,25+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50579831
(CHEMBL5091842)Show SMILES [H][C@]12C[C@H](OC)[C@@H](OC(=O)c3cc(ccc3Cl)[N+]([O-])=O)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:21| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.18E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579847
(CHEMBL5090336)Show SMILES [H][C@]12C[C@H](O)C=C[C@@]11[C@H](CN2Cc2cc3OCOc3cc12)OC(=O)c1ccccc1OC |r,c:5,TLB:13:12:1:9.8,19:20:1:9.8| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541563
(CHEMBL4633343)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccccc1 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C25H25NO6/c1-28-16-8-9-25-18-11-19-23(31-14-30-19)22(29-2)17(18)12-26(20(25)10-16)13-21(25)32-24(27)15-6-4-3-5-7-15/h3-9,11,16,20-21H,10,12-14H2,1-2H3/t16-,20-,21+,25+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50579845
(CHEMBL5074625)Show SMILES [H][C@]12C[C@H](O)C=C[C@@]11[C@H](CN2Cc2cc3OCOc3cc12)OC(=O)c1cccc(c1)[N+]([O-])=O |r,c:5,TLB:13:12:1:9.8,19:20:1:9.8| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50185305
(CHEMBL3822867)Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 4.19E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2C9 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50579830
(CHEMBL5075459)Show SMILES [H][C@]12C[C@H](OC)[C@@H](OC(=O)c3ccc(C)c(c3)[N+]([O-])=O)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:21| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 4.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50185307
(CHEMBL3822473)Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 5.03E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2C9 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579846
(CHEMBL5089535)Show SMILES [H][C@]12C[C@H](O)C=C[C@@]11[C@H](CN2Cc2cc3OCOc3cc12)OC(=O)c1ccccc1Cl |r,c:5,TLB:13:12:1:9.8,19:20:1:9.8| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541558
(CHEMBL4635404)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1cccc(OC)c1 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C26H27NO7/c1-29-16-6-4-5-15(9-16)25(28)34-22-13-27-12-18-19(11-20-24(23(18)31-3)33-14-32-20)26(22)8-7-17(30-2)10-21(26)27/h4-9,11,17,21-22H,10,12-14H2,1-3H3/t17-,21-,22+,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579844
(CHEMBL5070022)Show SMILES [H][C@]12C[C@H](OC(=O)N3CCCCC3)[C@@H](OC)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:17| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 6.54E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579849
(CHEMBL5079168)Show SMILES [H][C@]12C[C@H](OC(=O)c3ccccc3C)C=C[C@@]11CCN2Cc2cc3OCOc3cc12 |r,c:15| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 8.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM25817
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 9.21E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2C9 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50185306
(CHEMBL3823873)Show InChI InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19) | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2C9 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50185307
(CHEMBL3822473)Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP3A4 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50579846
(CHEMBL5089535)Show SMILES [H][C@]12C[C@H](O)C=C[C@@]11[C@H](CN2Cc2cc3OCOc3cc12)OC(=O)c1ccccc1Cl |r,c:5,TLB:13:12:1:9.8,19:20:1:9.8| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50579828
(CHEMBL5083797)Show SMILES [H][C@]12C[C@H](OC)[C@@H](OC(=O)c3cc(cc(c3)[N+]([O-])=O)[N+]([O-])=O)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:23| | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.31E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541553
(CHEMBL4636736)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccc2ccccc2c1 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C29H27NO6/c1-32-20-9-10-29-22-13-23-27(35-16-34-23)26(33-2)21(22)14-30(24(29)12-20)15-25(29)36-28(31)19-8-7-17-5-3-4-6-18(17)11-19/h3-11,13,20,24-25H,12,14-16H2,1-2H3/t20-,24-,25+,29+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50579842
(CHEMBL5090352)Show SMILES [H][C@]12C[C@H](OC(=O)c3ccc(cc3Cl)[N+]([O-])=O)[C@@H](OC)C=C1[C@@]1([H])CN2Cc2cc3OCOc3cc12 |r,c:21| | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50185305
(CHEMBL3822867)Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB
UniProtKB/SwissProt
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 1.73E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2D6 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50185305
(CHEMBL3822867)Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 2.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP3A4 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541560
(CHEMBL4638682)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccc(C)cc1 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C26H27NO6/c1-15-4-6-16(7-5-15)25(28)33-22-13-27-12-18-19(11-20-24(23(18)30-3)32-14-31-20)26(22)9-8-17(29-2)10-21(26)27/h4-9,11,17,21-22H,10,12-14H2,1-3H3/t17-,21-,22+,26+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 2.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM10404
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12| Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank Article PubMed
| n/a | n/a | 2.93E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method |
Citation and Details
Article DOI: 10.1016/j.bmcl.2021.128374 BindingDB Entry DOI: 10.7270/Q2QJ7N4Z |
More data for this Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50185305
(CHEMBL3822867)Show InChI InChI=1S/C16H14N2OS/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.18E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cholinesterase
(Homo sapiens (Human)) | BDBM50541550
(CHEMBL4644284)Show SMILES [H][C@]12C[C@@H](OC)C=C[C@]11[C@@H](CN2Cc2c(OC)c3OCOc3cc12)OC(=O)c1ccoc1 |r,c:6,@:11,TLB:24:9:23.13.12:1| Show InChI InChI=1S/C23H23NO7/c1-26-14-3-5-23-16-8-17-21(30-12-29-17)20(27-2)15(16)9-24(18(23)7-14)10-19(23)31-22(25)13-4-6-28-11-13/h3-6,8,11,14,18-19H,7,9-10,12H2,1-2H3/t14-,18-,19+,23+/m0/s1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Defence
Curated by ChEMBL
| Assay Description Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method |
J Nat Prod 83: 1359-1367 (2020)
Article DOI: 10.1021/acs.jnatprod.9b00561 BindingDB Entry DOI: 10.7270/Q2XG9VQ0 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50185306
(CHEMBL3823873)Show InChI InChI=1S/C15H12N2OS/c1-18-11-6-4-5-10(9-11)14-16-13-8-3-2-7-12(13)15(19)17-14/h2-9H,1H3,(H,16,17,19) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.57E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |
Cytochrome P450 2B6
(Homo sapiens (Human)) | BDBM50185307
(CHEMBL3822473)Show InChI InChI=1S/C16H14N2O2/c1-19-12-7-5-6-11(10-12)15-17-14-9-4-3-8-13(14)16(18-15)20-2/h3-10H,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | 3.62E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Palacky University in Olomouc
Curated by ChEMBL
| Assay Description Inhibition of recombinant human CYP2B6 by P450-Glo luminescence assay |
J Med Chem 59: 4601-10 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01891 BindingDB Entry DOI: 10.7270/Q2D220JZ |
More data for this Ligand-Target Pair | |