Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'labroli' and Initial = 'ma'   

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
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50145684 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against C-C chemokine receptor type 5				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50145681 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H]1CN(CCN1[C@@H](Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against C-C chemokine receptor type 5				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50145686 ((4-{(S)-4-[(S)-2-Cyclopropyl-1-(4-trifluoromethyl-...) Show SMILES C[C@H]1CN(CCN1[C@@H](CC1CC1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against C-C chemokine receptor type 5				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50145685 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...) Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against C-C chemokine receptor type 5				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50123435 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against C-C chemokine receptor type 5				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
C-C chemokine receptor type 5 (Homo sapiens (Human))	BDBM50145682 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against C-C chemokine receptor type 5				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50123435 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	456	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50123435 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	575	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50123435 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	716	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M3 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50145686 ((4-{(S)-4-[(S)-2-Cyclopropyl-1-(4-trifluoromethyl-...) Show SMILES C[C@H]1CN(CCN1[C@@H](CC1CC1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.89E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50145686 ((4-{(S)-4-[(S)-2-Cyclopropyl-1-(4-trifluoromethyl-...) Show SMILES C[C@H]1CN(CCN1[C@@H](CC1CC1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50145683 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H]1CN(CCN1[C@@H](CCC(F)(F)F)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C29H37F6N5O/c1-19-17-39(27(4)11-13-38(14-12-27)26(41)25-20(2)36-18-37-21(25)3)15-16-40(19)24(9-10-28(30,31)32)22-5-7-23(8-6-22)29(33,34)35/h5-8,18-19,24H,9-17H2,1-4H3/t19-,24-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>3.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50145681 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H]1CN(CCN1[C@@H](Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50145682 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50145682 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.75E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50145684 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.76E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50145681 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H]1CN(CCN1[C@@H](Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M3 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50145684 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M3 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50145681 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H]1CN(CCN1[C@@H](Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50145684 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.08E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50145683 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES C[C@H]1CN(CCN1[C@@H](CCC(F)(F)F)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C29H37F6N5O/c1-19-17-39(27(4)11-13-38(14-12-27)26(41)25-20(2)36-18-37-21(25)3)15-16-40(19)24(9-10-28(30,31)32)22-5-7-23(8-6-22)29(33,34)35/h5-8,18-19,24H,9-17H2,1-4H3/t19-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50145682 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...) Show SMILES CC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	9.09E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M3 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M2 (Homo sapiens (Human))	BDBM50145685 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...) Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against Muscarinic acetylcholine receptor M2				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M1 (Homo sapiens (Human))	BDBM50145685 ((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...) Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1	UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Schering-Plough Research Institute Curated by ChEMBL					Assay Description Antagonistic activity of the compound against muscarinic M1 receptor				J Med Chem 47: 2405-8 (2004) Article DOI: 10.1021/jm0304515 BindingDB Entry DOI: 10.7270/Q26W99H9
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM518926 (N-cyclohexyl-N-ethyl-3-(2-(trans-4-ethylcyclohexyl...) Show SMILES CC[C@H]1CC[C@@H](CC1)c1nc2ccc(cc2n1CCC(=O)N(CC)C1CCCCC1)-c1ccccc1 |r,wU:2.1,wD:5.8,(-7.98,-5.3,;-7.21,-3.97,;-5.67,-3.97,;-4.9,-2.64,;-3.36,-2.64,;-2.59,-3.97,;-3.36,-5.3,;-4.9,-5.3,;-1.05,-3.97,;-.15,-5.22,;1.32,-4.74,;2.65,-5.51,;3.98,-4.74,;3.98,-3.2,;2.65,-2.43,;1.32,-3.2,;-.15,-2.72,;-.55,-1.24,;-2.04,-.84,;-2.43,.65,;-1.34,1.74,;-3.92,1.05,;-5.01,-.04,;-6.5,.36,;-4.32,2.54,;-3.23,3.62,;-3.63,5.11,;-5.12,5.51,;-6.21,4.42,;-5.81,2.93,;5.32,-2.43,;6.65,-3.2,;7.98,-2.43,;7.98,-.89,;6.65,-.12,;5.32,-.89,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519420 ((4S,5R)-5-[3-chloro-5- (trifluoromethyl)phenyl]- 4...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)CCc1cccc2ccccc12)c1cc(Cl)cc(c1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM50223567 (3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)p...) Show SMILES Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1 Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM105239 (US8580782, 7) Show SMILES Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1 Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519070 (N-cyclohexyl-N-ethyl- 3-{2-[1-(6- methoxypyridin-2...) Show SMILES CCN(C1CCCCC1)C(=O)CCn1c(nc2ccccc12)C1CCCN(C1)c1cccc(OC)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM518864 (N-cyclohexyl-N-ethyl- 3-[2-(trans-4- ethylcyclohex...) Show SMILES CC[C@H]1CC[C@@H](CC1)c1nc2cc(ccc2n1CCC(=O)N(CC)C1CCCCC1)C(F)(F)F |r,wU:5.8,wD:2.1,(-7.32,-5.14,;-6.55,-3.81,;-5.01,-3.81,;-4.24,-5.14,;-2.7,-5.14,;-1.93,-3.81,;-2.7,-2.47,;-4.24,-2.47,;-.39,-3.81,;.52,-5.05,;1.98,-4.58,;3.32,-5.35,;4.65,-4.58,;4.65,-3.04,;3.32,-2.27,;1.98,-3.04,;.52,-2.56,;.52,-1.02,;1.85,-.25,;1.85,1.29,;.52,2.06,;3.19,2.06,;4.52,1.29,;5.85,2.06,;3.19,3.6,;1.85,4.37,;1.85,5.91,;3.19,6.68,;4.52,5.91,;4.52,4.37,;5.98,-5.35,;7.32,-6.12,;6.75,-4.01,;5.21,-6.68,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM518851 (3-[5-bromo-2-(trans-4- ethylcyclohexyl)-1H- benzim...) Show SMILES CC[C@H]1CC[C@@H](CC1)c1nc2cc(Br)ccc2n1CCC(=O)N(CC)C1CCCCC1 |r,wU:2.1,wD:5.8,(-6.65,-5.3,;-5.88,-3.97,;-4.34,-3.97,;-3.57,-2.64,;-2.03,-2.64,;-1.26,-3.97,;-2.03,-5.3,;-3.57,-5.3,;.28,-3.97,;1.18,-5.22,;2.65,-4.74,;3.98,-5.51,;5.32,-4.74,;6.65,-5.51,;5.32,-3.2,;3.98,-2.43,;2.65,-3.2,;1.18,-2.72,;.79,-1.24,;-.7,-.84,;-1.1,.65,;-.01,1.74,;-2.59,1.05,;-3.68,-.04,;-5.16,.36,;-2.99,2.54,;-1.9,3.62,;-2.3,5.11,;-3.78,5.51,;-4.87,4.42,;-4.47,2.93,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519422 ((4S,5R)-3-[3-(1- benzothiophen-4- yl)propanoyl]-5-...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)CCc1cccc2sccc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519421 ((4S,5R)-5-[3,5- bis(trifluoromethyl) phenyl]-4-met...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)CCc1cccc2ccccc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519419 ((4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-(3-(i...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)CCc1cncc2ccccc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519416 ((4S,5S)-5-[6-ethoxy- 4-(trifluoromethyl) pyridin-2...) Show SMILES CCOc1cc(nc(c1)C(F)(F)F)[C@H]1OC(=O)N([C@H]1C)C(=O)NCc1cccc2cncnc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519403 ((4S,5R)-5-[3,5- bis(trifluoromethyl) phenyl]-N-(2,...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1cccc2OCCOc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519402 ((4S,5R)-5-[3-fluoro-5- (trifluoromethyl)phenyl]- N...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1cncc2ccccc12)c1cc(F)cc(c1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519343 (3-[2-(4-tert- butylpiperidin-1-yl)- 1H-benzimidazo...) Show SMILES CCN(C1CCCCC1)C(=O)CCn1c(nc2ccccc12)N1CCC(CC1)C(C)(C)C Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519352 ((4S,5R)-5-[3,5- bis(trifluoromethyl)phenyl]- 4-met...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1cncc2cccnc12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519351 ((4S,5R)-5-[3-fluoro-5- (trifluoromethyl)phenyl]- 4...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1ccccc1[N+]([O-])=O)c1cc(F)cc(c1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519350 ((4S,5R)-5-[3,5- bis(trifluoromethyl)phenyl]- 4-met...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1cccc2ccnn12)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM105239 (US8580782, 7) Show SMILES Clc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1 Show InChI InChI=1S/C18H13BrClN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM105236 (US8580782, 4) Show SMILES Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1 Show InChI InChI=1S/C18H13BrFN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM105234 (US8580782, 1) Show SMILES Brc1cnn2c(NCc3ccncc3)cc(nc12)-c1ccccc1 Show InChI InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-6-8-20-9-7-13)10-16(23-18(15)24)14-4-2-1-3-5-14/h1-10,12,21H,11H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair				3D Structure (crystal)
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519354 ((4S,5R)-N-[2- (difluoromethoxy) benzyl]-5-[3-fluor...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1ccccc1OC(F)F)c1cc(F)cc(c1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519355 ((4S,5R)-5-[3-fluoro-5- (trifluoromethyl)phenyl]- 4...) Show SMILES C[C@H]1[C@H](OC(=O)N1C(=O)NCc1cccc2ccccc12)c1cc(F)cc(c1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2ST7T0M
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM519033 (N-cyclohexyl-N-ethyl- 3-{2-[1-(6- methoxypyridin-2...) Show SMILES CCN(C1CCCCC1)C(=O)CCn1c(nc2ccccc12)C1CCC(C)N(C1)c1cccc(OC)n1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
N-acetylglucosamine-1-phosphotransferase subunits alpha/beta (Human)	BDBM518860 (N-cyclohexyl-N-ethyl- 3-(2-(trans-4- ethvlcyclohex...) Show SMILES CC[C@H]1CC[C@@H](CC1)c1nc2ccc(F)cc2n1CCC(=O)N(CC)C1CCCCC1 |r,wU:2.1,wD:5.8,(-6.65,-5.3,;-5.88,-3.97,;-4.34,-3.97,;-3.57,-2.64,;-2.03,-2.64,;-1.26,-3.97,;-2.03,-5.3,;-3.57,-5.3,;.28,-3.97,;1.18,-5.22,;2.65,-4.74,;3.98,-5.51,;5.32,-4.74,;5.32,-3.2,;6.65,-2.43,;3.98,-2.43,;2.65,-3.2,;1.18,-2.72,;.79,-1.24,;-.7,-.84,;-1.1,.65,;-.01,1.74,;-2.59,1.05,;-3.68,-.04,;-5.16,.36,;-2.99,2.54,;-1.9,3.62,;-2.3,5.11,;-3.78,5.51,;-4.87,4.42,;-4.47,2.93,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description The TarO biochemical enzymatic assay is a liquid chromatography-mass spectroscopy (LC-MS) based end point assay that measures C55-P-P-GlcNAc (LIPID I...				Citation and Details BindingDB Entry DOI: 10.7270/Q2XK8JQX
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM105237 (US8575203, I-4 | US8580782, 5) Show SMILES Fc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Cl)c2n1 Show InChI InChI=1S/C18H13ClFN5/c19-14-11-23-25-17(22-10-12-4-3-7-21-9-12)8-16(24-18(14)25)13-5-1-2-6-15(13)20/h1-9,11,22H,10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 2 (Homo sapiens (Human))	BDBM105235 (US8580782, 3) Show SMILES Fc1ccccc1-c1cc(NCc2ccncc2)n2ncc(Br)c2n1 Show InChI InChI=1S/C18H13BrFN5/c19-14-11-23-25-17(22-10-12-5-7-21-8-6-12)9-16(24-18(14)25)13-3-1-2-4-15(13)20/h1-9,11,22H,10H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	24	n/a	n/a	n/a	n/a	8.0	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description CDK2 kinase assays (either cyclin A or cyclin E-dependent) were performed in low protein binding 96-well plates (Corning Inc., Corning, N.Y.).				US Patent US8580782 (2013) BindingDB Entry DOI: 10.7270/Q2VM49WG
					More data for this Ligand-Target Pair

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