Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'mandinova' and Initial = 'a'   

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
Discoidin domain-containing receptor 2 (Homo sapiens (Human))	BDBM50237710 (4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1 (Homo sapiens (Human))	BDBM50237710 (4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...) Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1 (Homo sapiens (Human))	BDBM104010 (DDR1-IN-2) Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1 Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47.6	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1 (Homo sapiens (Human))	BDBM104009 (DDR1-IN-1) Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1 Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Discoidin domain-containing receptor 2 (Homo sapiens (Human))	BDBM104010 (DDR1-IN-2) Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1 Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1 (Homo sapiens (Human))	BDBM13530 (4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...) Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	337	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Discoidin domain-containing receptor 2 (Homo sapiens (Human))	BDBM104009 (DDR1-IN-1) Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1 Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	413	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Discoidin domain-containing receptor 2 (Homo sapiens (Human))	BDBM13530 (4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...) Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	675	n/a	n/a	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description Tet inducible human DDR1 over-expressing U2OS was pre-treated by media containing each of the compound for 1 hour and treated by changing the media t...				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1 (Homo sapiens (Human))	BDBM104010 (DDR1-IN-2) Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(NCc3cnc4[nH]ccc4c3OC)c2)CC1 Show InChI InChI=1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	9	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description The enzyme kinase assay was carried out using the Lanthascreen technology.				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Homo sapiens (Human))	BDBM50249181 (CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...) Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1 |r,t:12| Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a
Broad Institute of Harvard and Massachusetts Institute of Technology Curated by ChEMBL					Assay Description Binding affinity to N-terminal Shh by surface plasmon resonance assay				Nat Chem Biol 5: 154-6 (2009) Article DOI: 10.1038/nchembio.142 BindingDB Entry DOI: 10.7270/Q20V8D07
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Homo sapiens (Human))	BDBM50323698 (2-((3S,6S,12S,E)-12-amino-3-methyl-5,13-dioxo-1-ox...) Show SMILES C[C@H]1COC(=O)[C@@H](N)CC\C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 |r,t:10| Show InChI InChI=1S/C23H33N3O5/c1-17-16-31-23(30)20(24)11-7-3-6-10-19(22(29)25-17)14-21(28)26(12-13-27)15-18-8-4-2-5-9-18/h2-6,8-9,17,19-20,27H,7,10-16,24H2,1H3,(H,25,29)/b6-3+/t17-,19-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a
Broad Institute of Harvard and Massachusetts Institute of Technology Curated by ChEMBL					Assay Description Binding affinity to N-terminal Shh by surface plasmon resonance assay				Nat Chem Biol 5: 154-6 (2009) Article DOI: 10.1038/nchembio.142 BindingDB Entry DOI: 10.7270/Q20V8D07
					More data for this Ligand-Target Pair
Epithelial discoidin domain-containing receptor 1 (Homo sapiens (Human))	BDBM104009 (DDR1-IN-1) Show SMILES CCN1CCN(Cc2ccc(cc2C(F)(F)F)C(=O)Nc2ccc(C)c(Oc3ccc4NC(=O)Cc4c3)c2)CC1 Show InChI InChI=1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	86	n/a	n/a	n/a	n/a
Massachusetts General Hospital and Harvard Medical School					Assay Description The enzyme kinase assay was carried out using the Lanthascreen technology.				ACS Chem Biol 8: 2145-50 (2013) Article DOI: 10.1021/cb400430t BindingDB Entry DOI: 10.7270/Q2WS8RWD
					More data for this Ligand-Target Pair				3D Structure (crystal)