Compile Data Set for Download or QSAR

Found 974 hits with Last Name = 'macfaul' and Initial = 'pa'   

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
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245474 (US9428503, 1) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2c1 Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF as...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245500 (US9428503, 28) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCCC3)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.62,4.9,;3.22,3.41,;4.31,2.32,;4.31,.78,;5.85,.78,;5.85,2.32,;6.93,-.31,;6.61,-1.82,;7.95,-2.59,;7.95,-4.13,;6.61,-4.9,;5.28,-4.13,;3.95,-4.9,;2.61,-4.13,;2.61,-2.59,;3.95,-1.82,;5.28,-2.59,;1.28,-1.82,;1.28,-.28,;-.05,.49,;-1.39,-.28,;-2.72,.49,;-4.06,-.28,;-5.39,.49,;-6.72,-.28,;-8.06,.49,;-8.06,2.03,;-9.52,2.51,;-10.43,1.26,;-9.52,.02,;-1.39,-1.82,;-.05,-2.59,;9.09,-1.56,;10.43,-2.33,;8.47,-.15,;9.24,1.19,)| Show InChI InChI=1S/C28H33N5O3/c1-31-25-18-29-24-8-6-19(14-23(24)27(25)33(28(31)34)21-15-22(16-21)35-2)20-7-9-26(30-17-20)36-13-5-12-32-10-3-4-11-32/h6-9,14,17-18,21-22H,3-5,10-13,15-16H2,1-2H3/t21-,22+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245505 (US9428503, 33) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCCCC3)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.76,4.9,;3.37,3.41,;4.45,2.32,;4.45,.78,;5.99,.78,;5.99,2.32,;7.08,-.31,;6.76,-1.82,;8.1,-2.59,;8.1,-4.13,;6.76,-4.9,;5.43,-4.13,;4.1,-4.9,;2.76,-4.13,;2.76,-2.59,;4.1,-1.82,;5.43,-2.59,;1.43,-1.82,;1.43,-.28,;.09,.49,;-1.24,-.28,;-2.57,.49,;-3.91,-.28,;-5.24,.49,;-6.57,-.28,;-7.91,.49,;-7.91,2.03,;-9.24,2.8,;-10.57,2.03,;-10.57,.49,;-9.24,-.28,;-1.24,-1.82,;.09,-2.59,;9.24,-1.56,;10.57,-2.33,;8.61,-.15,;9.38,1.19,)| Show InChI InChI=1S/C29H35N5O3/c1-32-26-19-30-25-9-7-20(15-24(25)28(26)34(29(32)35)22-16-23(17-22)36-2)21-8-10-27(31-18-21)37-14-6-13-33-11-4-3-5-12-33/h7-10,15,18-19,22-23H,3-6,11-14,16-17H2,1-2H3/t22-,23+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245478 (US9428503, 5) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4C[C@H](O)C4)c3c2c1 |r,wD:25.25,27.28,(-9.98,.47,;-8.65,1.24,;-8.65,2.78,;-7.32,.47,;-5.98,1.24,;-4.65,.47,;-3.32,1.24,;-1.98,.47,;-.65,1.24,;.68,.47,;.68,-1.07,;-.65,-1.84,;-1.98,-1.07,;2.02,-1.84,;2.02,-3.38,;3.35,-4.15,;4.69,-3.38,;6.02,-4.15,;7.35,-3.38,;7.35,-1.84,;8.5,-.81,;9.98,-1.21,;7.87,.6,;8.64,1.93,;6.34,.43,;5.25,1.52,;3.71,1.52,;3.71,3.06,;2.62,4.15,;5.25,3.06,;6.02,-1.07,;4.69,-1.84,;3.35,-1.07,)| Show InChI InChI=1S/C25H29N5O3/c1-28(2)9-4-10-33-23-8-6-17(14-27-23)16-5-7-21-20(11-16)24-22(15-26-21)29(3)25(32)30(24)18-12-19(31)13-18/h5-8,11,14-15,18-19,31H,4,9-10,12-13H2,1-3H3/t18-,19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.240	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245475 (US9428503, 2) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.02,4.9,;2.62,3.41,;3.71,2.32,;3.71,.78,;5.25,.78,;5.25,2.32,;6.34,-.31,;6.02,-1.82,;7.35,-2.59,;7.35,-4.13,;6.02,-4.9,;4.69,-4.13,;3.35,-4.9,;2.02,-4.13,;2.02,-2.59,;3.35,-1.82,;4.69,-2.59,;.68,-1.82,;.68,-.28,;-.65,.49,;-1.98,-.28,;-3.32,.49,;-4.65,-.28,;-5.98,.49,;-7.32,-.28,;-8.65,.49,;-9.99,-.28,;-8.65,2.03,;-1.98,-1.82,;-.65,-2.59,;8.5,-1.56,;9.99,-1.95,;7.87,-.15,;8.64,1.19,)| Show InChI InChI=1S/C26H31N5O3/c1-29(2)10-5-11-34-24-9-7-18(15-28-24)17-6-8-22-21(12-17)25-23(16-27-22)30(3)26(32)31(25)19-13-20(14-19)33-4/h6-9,12,15-16,19-20H,5,10-11,13-14H2,1-4H3/t19-,20+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153694 (CHEMBL3774584) Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245514 (US9428503, 42) Show SMILES CNCCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4C[C@@H](C4)OC)c3c2c1 |r,wD:24.24,26.29,(-9.91,.47,;-8.57,1.24,;-7.24,.47,;-5.91,1.24,;-4.57,.47,;-3.24,1.24,;-1.91,.47,;-.57,1.24,;.76,.47,;.76,-1.07,;-.57,-1.84,;-1.91,-1.07,;2.1,-1.84,;2.1,-3.38,;3.43,-4.15,;4.76,-3.38,;6.1,-4.15,;7.43,-3.38,;7.43,-1.84,;8.57,-.81,;9.91,-1.58,;7.95,.6,;8.72,1.93,;6.42,.43,;5.33,1.52,;3.79,1.52,;3.79,3.06,;5.33,3.06,;2.7,4.15,;1.21,3.75,;6.1,-1.07,;4.76,-1.84,;3.43,-1.07,)| Show InChI InChI=1S/C25H29N5O3/c1-26-9-4-10-33-23-8-6-17(14-28-23)16-5-7-21-20(11-16)24-22(15-27-21)29(2)25(31)30(24)18-12-19(13-18)32-3/h5-8,11,14-15,18-19,26H,4,9-10,12-13H2,1-3H3/t18-,19+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459004 (CHEMBL4217549) Show SMILES C[C@H](Nc1c(nnc2ccc(cc12)-c1ccc(OCCCN(C)C)nc1)C(N)=O)C1CCOCC1 |r| Show InChI InChI=1S/C26H34N6O3/c1-17(18-9-13-34-14-10-18)29-24-21-15-19(5-7-22(21)30-31-25(24)26(27)33)20-6-8-23(28-16-20)35-12-4-11-32(2)3/h5-8,15-18H,4,9-14H2,1-3H3,(H2,27,33)(H,29,30)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate pretreated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF assa...				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245510 (US9428503, 38) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN3CCC3)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.37,4.9,;2.97,3.41,;4.06,2.32,;4.06,.78,;5.6,.78,;5.6,2.32,;6.69,-.31,;6.37,-1.82,;7.71,-2.59,;7.71,-4.13,;6.37,-4.9,;5.04,-4.13,;3.7,-4.9,;2.37,-4.13,;2.37,-2.59,;3.7,-1.82,;5.04,-2.59,;1.04,-1.82,;1.04,-.28,;-.3,.49,;-1.63,-.28,;-2.96,.49,;-4.3,-.28,;-5.63,.49,;-6.96,-.28,;-8.3,.49,;-8.7,1.98,;-10.18,1.58,;-9.79,.1,;-1.63,-1.82,;-.3,-2.59,;8.85,-1.56,;10.18,-2.33,;8.22,-.15,;8.99,1.19,)| Show InChI InChI=1S/C27H31N5O3/c1-30-24-17-28-23-7-5-18(13-22(23)26(24)32(27(30)33)20-14-21(15-20)34-2)19-6-8-25(29-16-19)35-12-4-11-31-9-3-10-31/h5-8,13,16-17,20-21H,3-4,9-12,14-15H2,1-2H3/t20-,21+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245490 (US9428503, 17) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@H]4CCCOC4)c3c2c1 |r| Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-5-13-34-24-10-8-19(15-28-24)18-7-9-22-21(14-18)25-23(16-27-22)30(3)26(32)31(25)20-6-4-12-33-17-20/h7-10,14-16,20H,4-6,11-13,17H2,1-3H3/t20-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153695 (CHEMBL3775908) Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153696 (CHEMBL3774690) Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C23H26FNO3/c1-15(13-24)14-25-16(2)11-19-12-20(26)8-9-21(19)23(25)18-6-3-17(4-7-18)5-10-22(27)28/h3-10,12,15-16,23,26H,11,13-14H2,1-2H3,(H,27,28)/b10-5+/t15-,16-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459016 (CHEMBL4210045) Show SMILES C[C@H](Nc1c(nnc2ccc(cc12)-c1ccc(OCCCN2CCCC2)nc1)C(N)=O)c1nn(C)cc1C |r| Show InChI InChI=1S/C28H34N8O2/c1-18-17-35(3)34-25(18)19(2)31-26-22-15-20(7-9-23(22)32-33-27(26)28(29)37)21-8-10-24(30-16-21)38-14-6-13-36-11-4-5-12-36/h7-10,15-17,19H,4-6,11-14H2,1-3H3,(H2,29,37)(H,31,32)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245474 (US9428503, 1) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2c1 Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-4-12-34-24-8-6-19(16-28-24)18-5-7-22-21(15-18)25-23(17-27-22)30(3)26(32)31(25)20-9-13-33-14-10-20/h5-8,15-17,20H,4,9-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153661 (CHEMBL3774510) Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459003 (CHEMBL4218854) Show SMILES CNC(=O)c1nnc2ccc(cc2c1N[C@@H](C)C1CCOCC1)-c1ccc(OCCCN(C)C)nc1 |r| Show InChI InChI=1S/C27H36N6O3/c1-18(19-10-14-35-15-11-19)30-25-22-16-20(6-8-23(22)31-32-26(25)27(34)28-2)21-7-9-24(29-17-21)36-13-5-12-33(3)4/h6-9,16-19H,5,10-15H2,1-4H3,(H,28,34)(H,30,31)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM (unknown origin) using p53 as substrate pretreated for 30 mins followed by substrate addition and measured after 2 hrs by HTRF assa...				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245491 (US9428503, 18) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3ccc(cc23)-c2ccc(OCCCN(C)C)nc2F)n(C)c1=O |r,wD:4.6,2.1,(3.02,4.9,;2.62,3.41,;3.71,2.32,;3.71,.78,;5.25,.78,;5.25,2.32,;6.34,-.31,;6.02,-1.82,;7.35,-2.59,;7.35,-4.13,;6.02,-4.9,;4.69,-4.13,;3.35,-4.9,;2.02,-4.13,;2.02,-2.59,;3.35,-1.82,;4.69,-2.59,;.68,-1.82,;.68,-.28,;-.65,.49,;-1.98,-.28,;-3.32,.49,;-4.65,-.28,;-5.98,.49,;-7.32,-.28,;-8.65,.49,;-9.98,-.28,;-8.65,2.03,;-1.98,-1.82,;-.65,-2.59,;-.65,-4.13,;8.5,-1.56,;9.98,-1.95,;7.87,-.15,;8.64,1.19,)| Show InChI InChI=1S/C26H30FN5O3/c1-30(2)10-5-11-35-23-9-7-19(25(27)29-23)16-6-8-21-20(12-16)24-22(15-28-21)31(3)26(33)32(24)17-13-18(14-17)34-4/h6-9,12,15,17-18H,5,10-11,13-14H2,1-4H3/t17-,18+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245481 (US9428503, 8) Show SMILES CN(C)CCCOc1ccc(cn1)-c1cc2c3n(C4CCOCC4)c(=O)n(C)c3cnc2cc1F Show InChI InChI=1S/C26H30FN5O3/c1-30(2)9-4-10-35-24-6-5-17(15-29-24)19-13-20-22(14-21(19)27)28-16-23-25(20)32(26(33)31(23)3)18-7-11-34-12-8-18/h5-6,13-16,18H,4,7-12H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.780	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Cathepsin K (Canis familiaris)	BDBM50395256 (CHEMBL2163587) Show SMILES COc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C24H28N4O3/c1-31-20-8-4-7-15-18-13-28(12-9-19(18)26-21(15)20)23(30)17-6-3-2-5-16(17)22(29)27-24(14-25)10-11-24/h4,7-8,16-17,26H,2-3,5-6,9-13H2,1H3,(H,27,29)/t16-,17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of dog recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459014 (CHEMBL4212961) Show SMILES C[C@H](Nc1c(nnc2ccc(cc12)-c1ccc(OCCCN(C)C)nc1)C(N)=O)c1nn(C)cc1C |r| Show InChI InChI=1S/C26H32N8O2/c1-16-15-34(5)32-23(16)17(2)29-24-20-13-18(7-9-21(20)30-31-25(24)26(27)35)19-8-10-22(28-14-19)36-12-6-11-33(3)4/h7-10,13-15,17H,6,11-12H2,1-5H3,(H2,27,35)(H,29,30)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245489 (US9428503, 16) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n([C@@H]4CCCOC4)c3c2c1 |r| Show InChI InChI=1S/C26H31N5O3/c1-29(2)11-5-13-34-24-10-8-19(15-28-24)18-7-9-22-21(14-18)25-23(16-27-22)30(3)26(32)31(25)20-6-4-12-33-17-20/h7-10,14-16,20H,4-6,11-13,17H2,1-3H3/t20-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.940	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153708 (CHEMBL3774777) Show SMILES OC(=O)\C=C\c1ccc(cc1)C1N(CCc2cc(O)ccc12)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C25H20F3NO4/c26-25(27,28)33-21-9-6-19(7-10-21)29-14-13-18-15-20(30)8-11-22(18)24(29)17-4-1-16(2-5-17)3-12-23(31)32/h1-12,15,24,30H,13-14H2,(H,31,32)/b12-3+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	0.960	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153694 (CHEMBL3774584) Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1CC(C)(C)F)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13-8-15-11-16(28)5-6-17(15)22(27(13)12-23(2,3)26)21-18(24)9-14(10-19(21)25)4-7-20(29)30/h4-7,9-11,13,22,28H,8,12H2,1-3H3,(H,29,30)/b7-4+/t13-,22+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.970	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Glucose-dependent insulinotropic receptor (Homo sapiens (Human))	BDBM50433856 (CHEMBL2382410) Show SMILES CC(C)(C)OC(=O)N1C2CCC1CN(C2)c1ncc(OCc2ccncc2C#N)cn1 Show InChI InChI=1S/C22H26N6O3/c1-22(2,3)31-21(29)28-17-4-5-18(28)13-27(12-17)20-25-10-19(11-26-20)30-14-15-6-7-24-9-16(15)8-23/h6-7,9-11,17-18H,4-5,12-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human G...				Bioorg Med Chem Lett 23: 3175-9 (2013) Article DOI: 10.1016/j.bmcl.2013.04.006 BindingDB Entry DOI: 10.7270/Q25Q4XGC
					More data for this Ligand-Target Pair
Glucose-dependent insulinotropic receptor (Homo sapiens (Human))	BDBM50420842 (CHEMBL2086684) Show SMILES C[C@@H]1CN(CCN1c1ncc(OCc2ccncc2C#N)cn1)C(=O)OC(C)(C)C |r| Show InChI InChI=1S/C21H26N6O3/c1-15-13-26(20(28)30-21(2,3)4)7-8-27(15)19-24-11-18(12-25-19)29-14-16-5-6-23-10-17(16)9-22/h5-6,10-12,15H,7-8,13-14H2,1-4H3/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of [3H]-N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine from human G...				Bioorg Med Chem Lett 23: 3175-9 (2013) Article DOI: 10.1016/j.bmcl.2013.04.006 BindingDB Entry DOI: 10.7270/Q25Q4XGC
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395254 (CHEMBL2164682) Show SMILES O=C(NC1(CC1)C#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccccc3c2C1 |r| Show InChI InChI=1S/C23H26N4O2/c24-14-23(10-11-23)26-21(28)16-6-1-2-7-17(16)22(29)27-12-9-20-18(13-27)15-5-3-4-8-19(15)25-20/h3-5,8,16-17,25H,1-2,6-7,9-13H2,(H,26,28)/t16-,17-/m1/s1	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	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395236 (CHEMBL2163360) Show SMILES O=C(NC1(CC1)C#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ncccc3c2C1 |r| Show InChI InChI=1S/C22H25N5O2/c23-13-22(8-9-22)26-20(28)15-4-1-2-5-16(15)21(29)27-11-7-18-17(12-27)14-6-3-10-24-19(14)25-18/h3,6,10,15-16H,1-2,4-5,7-9,11-12H2,(H,24,25)(H,26,28)/t15-,16-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395235 (CHEMBL2164670) Show SMILES COc1ccccc1C(NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1)C#N |r| Show InChI InChI=1S/C28H33FN4O3/c1-36-26-9-5-4-8-24(26)25(18-30)31-27(34)22-6-2-3-7-23(22)28(35)33-16-14-32(15-17-33)19-20-10-12-21(29)13-11-20/h4-5,8-13,22-23,25H,2-3,6-7,14-17,19H2,1H3,(H,31,34)/t22-,23-,25?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459002 (CHEMBL4208569) Show SMILES C[C@H](Nc1c(nnc2ccc(cc12)-c1ccc(OCCCN2CCCC2)nc1)C(N)=O)c1ccn(C)n1 |r| Show InChI InChI=1S/C27H32N8O2/c1-18(22-10-14-34(2)33-22)30-25-21-16-19(6-8-23(21)31-32-26(25)27(28)36)20-7-9-24(29-17-20)37-15-5-13-35-11-3-4-12-35/h6-10,14,16-18H,3-5,11-13,15H2,1-2H3,(H2,28,36)(H,30,31)/t18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245519 (US9428503, 47) Show SMILES Cn1c2cnc3cc(F)c(cc3c2n([C@H]2CCCOC2)c1=O)-c1ccc(OCCCN2CCCCC2)nc1 |r| Show InChI InChI=1S/C29H34FN5O3/c1-33-26-18-31-25-16-24(30)22(15-23(25)28(26)35(29(33)36)21-7-5-13-37-19-21)20-8-9-27(32-17-20)38-14-6-12-34-10-3-2-4-11-34/h8-9,15-18,21H,2-7,10-14,19H2,1H3/t21-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245479 (US9428503, 6) Show SMILES CO[C@H]1C[C@H](C1)n1c2c(cnc3cc(F)c(cc23)-c2ccc(OCCCN(C)C)nc2)n(C)c1=O |r,wD:4.6,2.1,(3.02,4.9,;2.62,3.41,;3.71,2.32,;3.71,.78,;5.25,.78,;5.25,2.32,;6.34,-.31,;6.02,-1.82,;7.35,-2.59,;7.35,-4.13,;6.02,-4.9,;4.69,-4.13,;3.35,-4.9,;2.02,-4.13,;.68,-4.9,;2.02,-2.59,;3.35,-1.82,;4.69,-2.59,;.68,-1.82,;.68,-.28,;-.65,.49,;-1.98,-.28,;-3.32,.49,;-4.65,-.28,;-5.98,.49,;-7.32,-.28,;-8.65,.49,;-9.98,-.28,;-8.65,2.03,;-1.98,-1.82,;-.65,-2.59,;8.5,-1.56,;9.98,-1.95,;7.87,-.15,;8.64,1.19,)| Show InChI InChI=1S/C26H30FN5O3/c1-30(2)8-5-9-35-24-7-6-16(14-29-24)19-12-20-22(13-21(19)27)28-15-23-25(20)32(26(33)31(23)3)17-10-18(11-17)34-4/h6-7,12-15,17-18H,5,8-11H2,1-4H3/t17-,18+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153697 (CHEMBL3774737) Show SMILES COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO4/c1-14(13-31-3)12-27-15(2)8-17-11-18(28)5-6-19(17)24(27)23-20(25)9-16(10-21(23)26)4-7-22(29)30/h4-7,9-11,14-15,24,28H,8,12-13H2,1-3H3,(H,29,30)/b7-4+/t14-,15-,24+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245525 (US9428503, 53) Show SMILES Cn1c2cnc3cc(F)c(cc3c2n(C2CCOCC2)c1=O)-c1ccc(OCCCN2CCCCC2)nc1 Show InChI InChI=1S/C29H34FN5O3/c1-33-26-19-31-25-17-24(30)22(16-23(25)28(26)35(29(33)36)21-8-14-37-15-9-21)20-6-7-27(32-18-20)38-13-5-12-34-10-3-2-4-11-34/h6-7,16-19,21H,2-5,8-15H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153695 (CHEMBL3775908) Show SMILES C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C23H24F3NO3/c1-13(11-24)12-27-14(2)7-16-10-17(28)4-5-18(16)23(27)22-19(25)8-15(9-20(22)26)3-6-21(29)30/h3-6,8-10,13-14,23,28H,7,11-12H2,1-2H3,(H,29,30)/b6-3+/t13-,14-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153658 (CHEMBL3775378) Show SMILES CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C23H27NO3/c1-15(2)14-24-16(3)12-19-13-20(25)9-10-21(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,13,15-16,23,25H,12,14H2,1-3H3,(H,26,27)/b11-6+/t16-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50153662 (CHEMBL3775833) Show SMILES C[C@H](CF)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H28FNO3/c1-16(14-25)15-26-23(18-7-4-17(5-8-18)6-11-22(28)29)21-10-9-20(27)12-19(21)13-24(26,2)3/h4-12,16,23,27H,13-15H2,1-3H3,(H,28,29)/b11-6+/t16-,23-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM245477 (US9428503, 4) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4COC4)c3c2c1 Show InChI InChI=1S/C24H27N5O3/c1-27(2)9-4-10-32-22-8-6-17(12-26-22)16-5-7-20-19(11-16)23-21(13-25-20)28(3)24(30)29(23)18-14-31-15-18/h5-8,11-13,18H,4,9-10,14-15H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153661 (CHEMBL3774510) Show SMILES C[C@H](CF)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H26F3NO3/c1-14(12-25)13-28-23(18-6-5-17(29)10-16(18)11-24(28,2)3)22-19(26)8-15(9-20(22)27)4-7-21(30)31/h4-10,14,23,29H,11-13H2,1-3H3,(H,30,31)/b7-4+/t14-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153692 (CHEMBL3775766) Show SMILES CC(C)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO3/c1-14(2)13-27-23(18-7-6-17(28)11-16(18)12-24(27,3)4)22-19(25)9-15(10-20(22)26)5-8-21(29)30/h5-11,14,23,28H,12-13H2,1-4H3,(H,29,30)/b8-5+/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153693 (CHEMBL3775795) Show SMILES C[C@@H]1Cc2cc(O)ccc2[C@H](N1c1ccc(OC(F)(F)F)cc1)c1ccc(\C=C\C(O)=O)cc1 |r| Show InChI InChI=1S/C26H22F3NO4/c1-16-14-19-15-21(31)9-12-23(19)25(18-5-2-17(3-6-18)4-13-24(32)33)30(16)20-7-10-22(11-8-20)34-26(27,28)29/h2-13,15-16,25,31H,14H2,1H3,(H,32,33)/b13-4+/t16-,25-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50378199 (CHEMBL4163629) Show SMILES CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCOCC4)c3c2n1 Show InChI InChI=1S/C25H30N6O3/c1-29(2)11-4-12-34-22-8-5-17(15-27-22)19-6-7-20-23(28-19)24-21(16-26-20)30(3)25(32)31(24)18-9-13-33-14-10-18/h5-8,15-16,18H,4,9-14H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by H...				J Med Chem 61: 3823-3841 (2018) Article DOI: 10.1021/acs.jmedchem.7b01896 BindingDB Entry DOI: 10.7270/Q2RB775P
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153692 (CHEMBL3775766) Show SMILES CC(C)CN1[C@@H](c2ccc(O)cc2CC1(C)C)c1c(F)cc(\C=C\C(O)=O)cc1F |r| Show InChI InChI=1S/C24H27F2NO3/c1-14(2)13-27-23(18-7-6-17(28)11-16(18)12-24(27,3)4)22-19(25)9-15(10-20(22)26)5-8-21(29)30/h5-11,14,23,28H,12-13H2,1-4H3,(H,29,30)/b8-5+/t23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459015 (CHEMBL4213503) Show SMILES C[C@H](Nc1c(nnc2ccc(cc12)-c1ccc(OCCCN2CCCC2)nc1)C(N)=O)C1CCOCC1 |r| Show InChI InChI=1S/C28H36N6O3/c1-19(20-9-15-36-16-10-20)31-26-23-17-21(5-7-24(23)32-33-27(26)28(29)35)22-6-8-25(30-18-22)37-14-4-13-34-11-2-3-12-34/h5-8,17-20H,2-4,9-16H2,1H3,(H2,29,35)(H,31,32)/t19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Serine-protein kinase ATM (Homo sapiens (Human))	BDBM50459004 (CHEMBL4217549) Show SMILES C[C@H](Nc1c(nnc2ccc(cc12)-c1ccc(OCCCN(C)C)nc1)C(N)=O)C1CCOCC1 |r| Show InChI InChI=1S/C26H34N6O3/c1-17(18-9-13-34-14-10-18)29-24-21-15-19(5-7-22(21)30-31-25(24)26(27)33)20-6-8-23(28-16-20)35-12-4-11-32(2)3/h5-8,15-18H,4,9-14H2,1-3H3,(H2,27,33)(H,29,30)/t17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay				ACS Med Chem Lett 9: 809-814 (2018) Article DOI: 10.1021/acsmedchemlett.8b00200 BindingDB Entry DOI: 10.7270/Q27D2XRQ
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395244 (CHEMBL2163582) Show SMILES Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C23H25ClN4O2/c24-18-7-3-6-14-17-12-28(11-8-19(17)26-20(14)18)22(30)16-5-2-1-4-15(16)21(29)27-23(13-25)9-10-23/h3,6-7,15-16,26H,1-2,4-5,8-12H2,(H,27,29)/t15-,16-/m1/s1	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	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50249413 (5-amino-4-(bicyclo[2.2.1]heptan-2-ylamino)-6-morph...) Show SMILES Nc1c(NC2CC3CCC2C3)nc(nc1N1CCOCC1)C#N |THB:3:4:10:8.7| Show InChI InChI=1S/C16H22N6O/c17-9-13-20-15(19-12-8-10-1-2-11(12)7-10)14(18)16(21-13)22-3-5-23-6-4-22/h10-12H,1-8,18H2,(H,19,20,21)	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	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of cathepsin K (unknown origin)				Bioorg Med Chem Lett 19: 1658-61 (2009) Article DOI: 10.1016/j.bmcl.2009.01.110 BindingDB Entry DOI: 10.7270/Q2571BWR
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395228 (CHEMBL2164674) Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1 |r| Show InChI InChI=1S/C19H23N3O2/c20-10-11-21-18(23)16-7-3-4-8-17(16)19(24)22-12-9-14-5-1-2-6-15(14)13-22/h1-2,5-6,16-17H,3-4,7-9,11-13H2,(H,21,23)/t16-,17-/m1/s1	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	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395241 (CHEMBL2163585) Show SMILES O=C(NC1(CC1)C#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3c(cccc3c2C1)C#N |r| Show InChI InChI=1S/C24H25N5O2/c25-12-15-4-3-7-16-19-13-29(11-8-20(19)27-21(15)16)23(31)18-6-2-1-5-17(18)22(30)28-24(14-26)9-10-24/h3-4,7,17-18,27H,1-2,5-6,8-11,13H2,(H,28,30)/t17-,18-/m1/s1	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	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Cathepsin K (Homo sapiens (Human))	BDBM50395238 (CHEMBL2163589) Show SMILES FC(F)(F)Oc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r| Show InChI InChI=1S/C24H25F3N4O3/c25-24(26,27)34-19-7-3-6-14-17-12-31(11-8-18(17)29-20(14)19)22(33)16-5-2-1-4-15(16)21(32)30-23(13-28)9-10-23/h3,6-7,15-16,29H,1-2,4-5,8-12H2,(H,30,32)/t15-,16-/m1/s1	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	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay				J Med Chem 55: 6363-74 (2012) Article DOI: 10.1021/jm3007257 BindingDB Entry DOI: 10.7270/Q2833T5F
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50153660 (CHEMBL3774447) Show SMILES CC(C)(F)CN1[C@H](c2ccc(\C=C\C(O)=O)cc2)c2ccc(O)cc2CC1(C)C |r| Show InChI InChI=1S/C24H28FNO3/c1-23(2,25)15-26-22(17-8-5-16(6-9-17)7-12-21(28)29)20-11-10-19(27)13-18(20)14-24(26,3)4/h5-13,22,27H,14-15H2,1-4H3,(H,28,29)/b12-7+/t22-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay				ACS Med Chem Lett 7: 94-9 (2016) Article DOI: 10.1021/acsmedchemlett.5b00413 BindingDB Entry DOI: 10.7270/Q2HD7XHZ
					More data for this Ligand-Target Pair

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