Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'ansari' and Initial = 'mi'   

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
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50150726 (3-(4-Methanesulfonyl-phenyl)-6-(4-methoxy-phenyl)-...) Show SMILES COc1ccc(cc1)-c1cc(-c2ccccc2)c(-c2ccc(cc2)S(C)(=O)=O)c(=O)o1 Show InChI InChI=1S/C25H20O5S/c1-29-20-12-8-18(9-13-20)23-16-22(17-6-4-3-5-7-17)24(25(26)30-23)19-10-14-21(15-11-19)31(2,27)28/h3-16H,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Bioorg Med Chem 17: 3847-56 (2009) Article DOI: 10.1016/j.bmc.2009.04.032 BindingDB Entry DOI: 10.7270/Q2R2118H
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50431467 (CHEMBL2348305) Show SMILES N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 |r| Show InChI InChI=1S/C15H15I2NO3/c16-13-6-9(5-10(18)8-19)7-14(17)15(13)21-12-3-1-11(20)2-4-12/h1-4,6-7,10,19-20H,5,8,18H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 4 (Homo sapiens)	BDBM50509110 (CHEMBL4458668) Show SMILES Nc1nc(S)nc(O)c1\N=C\c1ccccc1 Show InChI InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Competitive inhibition of human DNA ligase 4 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509110 (CHEMBL4458668) Show SMILES Nc1nc(S)nc(O)c1\N=C\c1ccccc1 Show InChI InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Competitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146593 (CHEMBL3764851) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C35H58N6O2/c36-24-10-4-1-6-12-26-40-34(38)30-16-20-32(21-17-30)42-28-14-8-3-9-15-29-43-33-22-18-31(19-23-33)35(39)41-27-13-7-2-5-11-25-37/h16-23H,1-15,24-29,36-37H2,(H2,38,40)(H2,39,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
DNA ligase 3 (Homo sapiens)	BDBM50509110 (CHEMBL4458668) Show SMILES Nc1nc(S)nc(O)c1\N=C\c1ccccc1 Show InChI InChI=1S/C11H10N4OS/c12-9-8(10(16)15-11(17)14-9)13-6-7-4-2-1-3-5-7/h1-6H,(H4,12,14,15,16,17)/b13-6+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Competitive inhibition of human DNA ligase 3 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509109 (CHEMBL4461698) Show SMILES Cc1c(Br)cc(NCC(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)cc1Br Show InChI InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Competitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 3 (Homo sapiens)	BDBM50509109 (CHEMBL4461698) Show SMILES Cc1c(Br)cc(NCC(=O)N\N=C\c2cc(ccc2O)[N+]([O-])=O)cc1Br Show InChI InChI=1S/C16H14Br2N4O4/c1-9-13(17)5-11(6-14(9)18)19-8-16(24)21-20-7-10-4-12(22(25)26)2-3-15(10)23/h2-7,19,23H,8H2,1H3,(H,21,24)/b20-7+	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Competitive inhibition of human DNA ligase 3 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509111 (CHEMBL4468667) Show SMILES Oc1ccc(\C=N\Nc2cn[nH]c(=O)c2Cl)cc1[N+]([O-])=O Show InChI InChI=1S/C11H8ClN5O4/c12-10-7(5-14-16-11(10)19)15-13-4-6-1-2-9(18)8(3-6)17(20)21/h1-5,18H,(H2,15,16,19)/b13-4+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Uncompetitive inhibition of human DNA ligase 1 using nicked DNA as substrate by high-throughput fluorescence energy transfer-based DNA joining assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509117 (CHEMBL4554752) Show SMILES Clc1c(N\N=C2/C(=O)Nc3ccccc23)cn[nH]c1=O Show InChI InChI=1S/C12H8ClN5O2/c13-9-8(5-14-18-11(9)19)16-17-10-6-3-1-2-4-7(6)15-12(10)20/h1-5H,(H,15,17,20)(H2,16,18,19)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.39E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509115 (CHEMBL4556388) Show SMILES Clc1ccc2NC(=O)\C(=N/Nc3cn[nH]c(=O)c3Cl)c2c1 Show InChI InChI=1S/C12H7Cl2N5O2/c13-5-1-2-7-6(3-5)10(12(21)16-7)18-17-8-4-15-19-11(20)9(8)14/h1-4H,(H,16,18,21)(H2,17,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509114 (CHEMBL4453581) Show SMILES Cc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2ccccc12 Show InChI InChI=1S/C19H14ClN5O2/c1-11-6-8-12(9-7-11)25-15-5-3-2-4-13(15)17(19(25)27)23-22-14-10-21-24-18(26)16(14)20/h2-10H,1H3,(H2,22,24,26)/b23-17-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509119 (CHEMBL4532660) Show SMILES Clc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2cc(Cl)ccc12 Show InChI InChI=1S/C18H10Cl3N5O2/c19-9-1-4-11(5-2-9)26-14-6-3-10(20)7-12(14)16(18(26)28)24-23-13-8-22-25-17(27)15(13)21/h1-8H,(H2,23,25,27)/b24-16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509108 (CHEMBL4440472) Show SMILES Clc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2cc(Br)ccc12 Show InChI InChI=1S/C18H10BrCl2N5O2/c19-9-1-6-14-12(7-9)16(24-23-13-8-22-25-17(27)15(13)21)18(28)26(14)11-4-2-10(20)3-5-11/h1-8H,(H2,23,25,27)/b24-16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.55E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509118 (CHEMBL4577708) Show SMILES Clc1ccc2NC(c3cccn3C(=O)c2c1)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C18H11Cl3N2O/c19-11-4-6-15-12(9-11)18(24)23-7-1-2-16(23)17(22-15)10-3-5-13(20)14(21)8-10/h1-9,17,22H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146592 (CHEMBL3764285) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C36H60N6O2/c37-25-11-5-3-7-13-27-41-35(39)31-17-21-33(22-18-31)43-29-15-9-1-2-10-16-30-44-34-23-19-32(20-24-34)36(40)42-28-14-8-4-6-12-26-38/h17-24H,1-16,25-30,37-38H2,(H2,39,41)(H2,40,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.83E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509116 ((+/-)-Protolichesterinic acid) Show SMILES CCCCCCCCCCCCCC1OC(=O)C(=C)C1C(O)=O Show InChI InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509120 (CHEMBL4464745) Show SMILES Fc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2cc(Cl)ccc12 Show InChI InChI=1S/C18H10Cl2FN5O2/c19-9-1-6-14-12(7-9)16(24-23-13-8-22-25-17(27)15(13)20)18(28)26(14)11-4-2-10(21)3-5-11/h1-8H,(H2,23,25,27)/b24-16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509112 (CHEMBL4456837) Show SMILES Clc1ccc2NC(c3cccn3C(=O)c2c1)c1ccc(Br)cc1 Show InChI InChI=1S/C18H12BrClN2O/c19-12-5-3-11(4-6-12)17-16-2-1-9-22(16)18(23)14-10-13(20)7-8-15(14)21-17/h1-10,17,21H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.31E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50478514 (Fagaronine | Fagaronine Chloride) Show SMILES [Cl-].COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O Show InChI InChI=1S/C21H19NO4/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22/h5-11H,1-4H3/p+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509113 (CHEMBL4465196) Show SMILES Clc1ccc(cc1)N1C(=O)\C(=N/Nc2cn[nH]c(=O)c2Cl)c2ccccc12 Show InChI InChI=1S/C18H11Cl2N5O2/c19-10-5-7-11(8-6-10)25-14-4-2-1-3-12(14)16(18(25)27)23-22-13-9-21-24-17(26)15(13)20/h1-9H,(H2,22,24,26)/b23-16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509122 (CHEMBL4541795) Show SMILES Clc1c(N\N=C2/C(=O)N(c3ccc(Br)cc23)c2ccccc2)cn[nH]c1=O Show InChI InChI=1S/C18H11BrClN5O2/c19-10-6-7-14-12(8-10)16(18(27)25(14)11-4-2-1-3-5-11)23-22-13-9-21-24-17(26)15(13)20/h1-9H,(H2,22,24,26)/b23-16-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.64E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21 (DE3) cells using nicked DNA as substrate preincubated for 30 mins followed by su...				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146595 (CHEMBL3765382) Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1 Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA ligase 1 (Homo sapiens (Human))	BDBM50017566 (CHEBI:7578 | NITIDINE) Show SMILES COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC Show InChI InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM15236 (3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.79E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50346601 (NSC-114945 | OLEANOLIC_ACID | Oleanolic acid | Ole...) Show SMILES CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O |r,c:10| Show InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.86E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50509121 (CHEMBL4586295) Show SMILES [Cl-].COc1ccc2c(c1)c(OC)[n+](C)c1c3cc4OCOc4cc3ccc21 Show InChI InChI=1S/C21H18NO4/c1-22-20-15(14-7-5-13(23-2)9-17(14)21(22)24-3)6-4-12-8-18-19(10-16(12)20)26-11-25-18/h4-10H,11H2,1-3H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.95E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50478515 (Aleuritolic Acid | CHEBI:73107 | Maprounic Acid) Show SMILES [H][C@@]12CC[C@@]3(C)C4=CC[C@]5(CCC(C)(C)C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2(C)C)C(O)=O |r,t:6| Show InChI InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.08E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM26658 (2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-1-benzopy...) Show SMILES Oc1ccc(c(O)c1)-c1oc2cc(O)cc(O)c2c(=O)c1O Show InChI InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.24E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50148911 ((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...) Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9| Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.62E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM50480323 (CHEBI:5188 | Fulvoplumierin) Show SMILES COC(=O)c1coc(=O)c2\C(=C\C=C\C)C=Cc12 |c:15| Show InChI InChI=1S/C14H12O4/c1-3-4-5-9-6-7-10-11(13(15)17-2)8-18-14(16)12(9)10/h3-8H,1-2H3/b4-3+,9-5+	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.56E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
DNA ligase 1 (Homo sapiens (Human))	BDBM25525 (24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11...) Show SMILES C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 Show InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Allahabad Curated by ChEMBL					Assay Description Inhibition of human DNA ligase 1 using 52-mer DNA/25-mer DNA/27-mer DNA as substrate by fluorescence assay				Eur J Med Chem 182: (2019) Article DOI: 10.1016/j.ejmech.2019.111657 BindingDB Entry DOI: 10.7270/Q2RN3C6C
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146596 (CHEMBL3765054) Show SMILES CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NC(=O)NC)cc1 Show InChI InChI=1S/C25H34N6O4/c1-28-24(32)30-22(26)18-8-12-20(13-9-18)34-16-6-4-3-5-7-17-35-21-14-10-19(11-15-21)23(27)31-25(33)29-2/h8-15H,3-7,16-17H2,1-2H3,(H3,26,28,30,32)(H3,27,29,31,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146594 (CHEMBL3765771) Show SMILES C(CCCOc1ccc(cc1)C1=NCCN1)CCCOc1ccc(cc1)C1=NCCN1 |t:12,29| Show InChI InChI=1S/C25H32N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.22E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by fluorescence polarization competition assay				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146596 (CHEMBL3765054) Show SMILES CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NC(=O)NC)cc1 Show InChI InChI=1S/C25H34N6O4/c1-28-24(32)30-22(26)18-8-12-20(13-9-18)34-16-6-4-3-5-7-17-35-21-14-10-19(11-15-21)23(27)31-25(33)29-2/h8-15H,3-7,16-17H2,1-2H3,(H3,26,28,30,32)(H3,27,29,31,33)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	8.95E+4	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146592 (CHEMBL3764285) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C36H60N6O2/c37-25-11-5-3-7-13-27-41-35(39)31-17-21-33(22-18-31)43-29-15-9-1-2-10-16-30-44-34-23-19-32(20-24-34)36(40)42-28-14-8-4-6-12-26-38/h17-24H,1-16,25-30,37-38H2,(H2,39,41)(H2,40,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein S100-B (Rattus norvegicus)	BDBM50146595 (CHEMBL3765382) Show SMILES NCCCCCNC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)NCCCCCN)cc1 Show InChI InChI=1S/C29H46N6O2/c30-18-4-1-6-20-34-28(32)24-10-14-26(15-11-24)36-22-8-3-9-23-37-27-16-12-25(13-17-27)29(33)35-21-7-2-5-19-31/h10-17H,1-9,18-23,30-31H2,(H2,32,34)(H2,33,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM50146594 (CHEMBL3765771) Show SMILES C(CCCOc1ccc(cc1)C1=NCCN1)CCCOc1ccc(cc1)C1=NCCN1 |t:12,29| Show InChI InChI=1S/C25H32N4O2/c1(2-4-18-30-22-10-6-20(7-11-22)24-26-14-15-27-24)3-5-19-31-23-12-8-21(9-13-23)25-28-16-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.03E+5	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair
Protein S100-B (Rattus norvegicus)	BDBM45440 (4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...) Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1 Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	4.40E+4	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Binding affinity to recombinant rat calcium loaded S100-B by fluorescence spectrophotometric analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein S100-B (Rattus norvegicus)	BDBM45440 (4-[5-(4-amidinophenoxy)pentoxy]benzamidine;2-hydro...) Show SMILES NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(N)=N)cc1 Show InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Binding affinity to recombinant rat calcium loaded S100-B by isothermal titration calorimetry				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protein S100-B (Rattus norvegicus)	BDBM50146593 (CHEMBL3764851) Show SMILES NCCCCCCCNC(=N)c1ccc(OCCCCCCCOc2ccc(cc2)C(=N)NCCCCCCCN)cc1 Show InChI InChI=1S/C35H58N6O2/c36-24-10-4-1-6-12-26-40-34(38)30-16-20-32(21-17-30)42-28-14-8-3-9-15-29-43-33-22-18-31(19-23-33)35(39)41-27-13-7-2-5-11-25-37/h16-23H,1-15,24-29,36-37H2,(H2,38,40)(H2,39,41)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikolovska-Cleska analysis				J Med Chem 59: 592-608 (2016) Article DOI: 10.1021/acs.jmedchem.5b01369 BindingDB Entry DOI: 10.7270/Q2TH8PJQ
					More data for this Ligand-Target Pair