Compile Data Set for Download or QSAR

Found 28 hits with Last Name = 'hull' and Initial = 'we'   

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
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	2.95	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM21398 (4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...) Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	46.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092739 (CHEMBL126131 | N-(2-Diethylamino-ethyl)-5-iodo-2-m...) Show SMILES CCN(CC)CCNC(=O)c1cc(I)ccc1OC Show InChI InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)12-10-11(15)6-7-13(12)19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	92	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092741 (CHEMBL338468 | N-(2-Diethylamino-ethyl)-3-iodo-4-m...) Show SMILES CCN(CC)CCNC(=O)c1ccc(OC)c(I)c1 Show InChI InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)11-6-7-13(19-3)12(15)10-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	PubMed	249	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092738 (4-Amino-5-bromo-N-(2-diethylamino-ethyl)-3-iodo-2-...) Show SMILES CCN(CC)CCNC(=O)c1cc(Br)c(N)c(I)c1OC Show InChI InChI=1S/C14H21BrIN3O2/c1-4-19(5-2)7-6-18-14(20)9-8-10(15)12(17)11(16)13(9)21-3/h8H,4-7,17H2,1-3H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	278	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092737 (CHEMBL339009 | N-(2-Diethylamino-ethyl)-2-iodo-5-m...) Show SMILES CCN(CC)CCNC(=O)c1cc(OC)ccc1I Show InChI InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)12-10-11(19-3)6-7-13(12)15/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	347	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092737 (CHEMBL339009 | N-(2-Diethylamino-ethyl)-2-iodo-5-m...) Show SMILES CCN(CC)CCNC(=O)c1cc(OC)ccc1I Show InChI InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)12-10-11(19-3)6-7-13(12)15/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	455	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092736 (4-Amino-N-(2-diethylamino-ethyl)-5-iodo-2-methoxy-...) Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(N)cc1OC Show InChI InChI=1S/C14H22IN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	484	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092739 (CHEMBL126131 | N-(2-Diethylamino-ethyl)-5-iodo-2-m...) Show SMILES CCN(CC)CCNC(=O)c1cc(I)ccc1OC Show InChI InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)12-10-11(15)6-7-13(12)19-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092738 (4-Amino-5-bromo-N-(2-diethylamino-ethyl)-3-iodo-2-...) Show SMILES CCN(CC)CCNC(=O)c1cc(Br)c(N)c(I)c1OC Show InChI InChI=1S/C14H21BrIN3O2/c1-4-19(5-2)7-6-18-14(20)9-8-10(15)12(17)11(16)13(9)21-3/h8H,4-7,17H2,1-3H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	2.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092742 (4-Acetylamino-N-(2-diethylamino-ethyl)-3-iodo-benz...) Show SMILES CCN(CC)CCNC(=O)c1ccc(NC(C)=O)c(I)c1 Show InChI InChI=1S/C15H22IN3O2/c1-4-19(5-2)9-8-17-15(21)12-6-7-14(13(16)10-12)18-11(3)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,21)(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	4.65E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092740 (4-Acetylamino-N-(2-diethylamino-ethyl)-5-iodo-2-me...) Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(NC(C)=O)cc1OC Show InChI InChI=1S/C16H24IN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 1 with guinea pig membranes and [3H]- pentazocine as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092741 (CHEMBL338468 | N-(2-Diethylamino-ethyl)-3-iodo-4-m...) Show SMILES CCN(CC)CCNC(=O)c1ccc(OC)c(I)c1 Show InChI InChI=1S/C14H21IN2O2/c1-4-17(5-2)9-8-16-14(18)11-6-7-13(19-3)12(15)10-11/h6-7,10H,4-5,8-9H2,1-3H3,(H,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	PubMed	6.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092736 (4-Amino-N-(2-diethylamino-ethyl)-5-iodo-2-methoxy-...) Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(N)cc1OC Show InChI InChI=1S/C14H22IN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.14E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092740 (4-Acetylamino-N-(2-diethylamino-ethyl)-5-iodo-2-me...) Show SMILES CCN(CC)CCNC(=O)c1cc(I)c(NC(C)=O)cc1OC Show InChI InChI=1S/C16H24IN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.15E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Sigma non-opioid intracellular receptor 1 (RAT)	BDBM50092742 (4-Acetylamino-N-(2-diethylamino-ethyl)-3-iodo-benz...) Show SMILES CCN(CC)CCNC(=O)c1ccc(NC(C)=O)c(I)c1 Show InChI InChI=1S/C15H22IN3O2/c1-4-19(5-2)9-8-17-15(21)12-6-7-14(13(16)10-12)18-11(3)20/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,21)(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	1.48E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Heidelberg Curated by ChEMBL					Assay Description Binding affinity was measured on Sigma receptor type 2 with rat liver membranes and [3H]- DTG as ligand.				J Med Chem 43: 3913-22 (2000) BindingDB Entry DOI: 10.7270/Q2G44PJ9
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106517 (6-(4-Bromo-thiophen-2-ylmethoxy)-9H-purin-2-ylamin...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1 Show InChI InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106518 (2-{10-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pu...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C26H38BrN5O7S/c27-16-11-17(40-14-16)13-38-24-19-23(30-26(28)31-24)32(15-29-19)9-7-5-3-1-2-4-6-8-10-37-25-22(36)21(35)20(34)18(12-33)39-25/h11,14-15,18,20-22,25,33-36H,1-10,12-13H2,(H2,28,30,31)/t18?,20-,21-,22?,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106510 (2-{12-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pu...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C28H42BrN5O7S/c29-18-13-19(42-16-18)15-40-26-21-25(32-28(30)33-26)34(17-31-21)11-9-7-5-3-1-2-4-6-8-10-12-39-27-24(38)23(37)22(36)20(14-35)41-27/h13,16-17,20,22-24,27,35-38H,1-12,14-15H2,(H2,30,32,33)/t20?,22-,23-,24?,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106511 (2-{8-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C24H34BrN5O7S/c25-14-9-15(38-12-14)11-36-22-17-21(28-24(26)29-22)30(13-27-17)7-5-3-1-2-4-6-8-35-23-20(34)19(33)18(32)16(10-31)37-23/h9,12-13,16,18-20,23,31-34H,1-8,10-11H2,(H2,26,28,29)/t16?,18-,19-,20?,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106515 (7-Benzyloxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-y...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]nnc2n1 Show InChI InChI=1S/C11H10N6O/c12-11-13-9-8(15-17-16-9)10(14-11)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,12,13,14,15,16,17)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents	PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106514 (2-{4-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CC#CCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C20H22BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)26(9-23-13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,3-4,6-7H2,(H2,22,24,25)/t12?,14-,15-,16?,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106513 (2-{4-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C20H26BrN5O7S/c21-10-5-11(34-8-10)7-32-18-13-17(24-20(22)25-18)26(9-23-13)3-1-2-4-31-19-16(30)15(29)14(28)12(6-27)33-19/h5,8-9,12,14-16,19,27-30H,1-4,6-7H2,(H2,22,24,25)/t12?,14-,15-,16?,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106512 (2-{6-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCO[C@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)c2n1 Show InChI InChI=1S/C22H30BrN5O7S/c23-12-7-13(36-10-12)9-34-20-15-19(26-22(24)27-20)28(11-25-15)5-3-1-2-4-6-33-21-18(32)17(31)16(30)14(8-29)35-21/h7,10-11,14,16-18,21,29-32H,1-6,8-9H2,(H2,24,26,27)/t14?,16-,17-,18?,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM5491 (6-(benzyloxy)-9H-purin-2-amine | CHEMBL407874 | O6...) Show SMILES Nc1nc(OCc2ccccc2)c2[nH]cnc2n1 Show InChI InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)	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	MMDB PDB PubMed	n/a	n/a	620	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106509 (2-{2-[2-Amino-6-(4-bromo-thiophen-2-ylmethoxy)-pur...) Show SMILES Nc1nc(OCc2cc(Br)cs2)c2ncn(CCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c2n1 Show InChI InChI=1S/C18H22BrN5O7S/c19-8-3-9(32-6-8)5-30-16-11-15(22-18(20)23-16)24(7-21-11)1-2-29-17-14(28)13(27)12(26)10(4-25)31-17/h3,6-7,10,12-14,17,25-28H,1-2,4-5H2,(H2,20,22,23)/t10?,12-,13-,14?,17+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106519 (2-[2-(5-Amino-7-benzyloxy-[1,2,3]triazolo[4,5-d]py...) Show SMILES Nc1nc(OCc2ccccc2)c2nnn(CCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c2n1 Show InChI InChI=1S/C19H24N6O7/c20-19-21-16-12(17(22-19)31-9-10-4-2-1-3-5-10)23-24-25(16)6-7-30-18-15(29)14(28)13(27)11(8-26)32-18/h1-5,11,13-15,18,26-29H,6-9H2,(H2,20,21,22)/t11?,13-,14-,15?,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair
Methylated-DNA--protein-cysteine methyltransferase (Homo sapiens (Human))	BDBM50106516 (2-[2-(2-Amino-6-benzyloxy-purin-9-yl)-ethoxy]-6-hy...) Show SMILES Nc1nc(OCc2ccccc2)c2ncn(CCO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)c2n1 Show InChI InChI=1S/C20H25N5O7/c21-20-23-17-13(18(24-20)31-9-11-4-2-1-3-5-11)22-10-25(17)6-7-30-19-16(29)15(28)14(27)12(8-26)32-19/h1-5,10,12,14-16,19,26-29H,6-9H2,(H2,21,23,24)/t12?,14-,15-,16?,19+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center Curated by ChEMBL					Assay Description In vitro inhibition of MGMT using cell free extracts from HeLa S3 cells				J Med Chem 44: 4050-61 (2001) BindingDB Entry DOI: 10.7270/Q2SB452P
					More data for this Ligand-Target Pair