Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50007123   

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
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506590 (CHEMBL4593992) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:21| Show InChI InChI=1S/C27H22N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12-13,15-16,22H,10-11H2,1H3,(H,33,34)(H,29,30,31)/t16-,22-,27+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506594 (CHEMBL4556998) Show SMILES [H][C@@]12CCc3cnc(Nc4cccnc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21| Show InChI InChI=1S/C25H21N5O/c1-16-21-10-9-17-14-28-24(29-20-8-5-11-27-15-20)30-23(17)25(21,12-18(13-26)22(16)31)19-6-3-2-4-7-19/h2-8,11-12,14-16,21H,9-10H2,1H3,(H,28,29,30)/t16-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506592 (CHEMBL4535154) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:21| Show InChI InChI=1S/C26H22N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,14,16-17,22H,12-13H2,1H3,(H,28,29,30)/t17-,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	110	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506585 (CHEMBL4515358) Show SMILES C[C@@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r| Show InChI InChI=1S/C28H28FN5O3/c1-17-14-33(28(37)24-7-4-12-30-24)16-23-25(27(36)31-22-6-3-5-20(13-22)18(2)35)32-34(26(17)23)15-19-8-10-21(29)11-9-19/h3-13,17-18,30,35H,14-16H2,1-2H3,(H,31,36)/t17-,18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506593 (CHEMBL4540440) Show SMILES [H][C@@]12CCc3cn(nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1)C(=O)c1ccccc1 |r,t:12| Show InChI InChI=1S/C26H21N3O2/c1-17-22-13-12-19-16-29(25(31)18-8-4-2-5-9-18)28-24(19)26(22,14-20(15-27)23(17)30)21-10-6-3-7-11-21/h2-11,14,16-17,22H,12-13H2,1H3/t17-,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506584 (CHEMBL221360) Show SMILES Brc1c(Br)c(Br)c2[nH]c(=O)[nH]c2c1Br Show InChI InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506591 (CHEMBL4548727) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@@]1(C)C=C(C#N)C(=O)[C@H]2C |r,t:22| Show InChI InChI=1S/C21H20N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,10,12-13,17H,8-9H2,1-2H3,(H,23,24,25)/t13-,17-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM195601 (GSK321 | US11311527, Cpd ID GSK321 | US11376246, C...) Show SMILES C[C@H](O)c1cccc(NC(=O)c2nn(Cc3ccc(F)cc3)c3[C@H](C)CN(Cc23)C(=O)c2ccc[nH]2)c1 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506589 (CHEMBL4549554) Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1cccc(c1)C(O)=O |r,t:12| Show InChI InChI=1S/C20H17N3O3/c1-11-16-6-5-13-10-22-23-18(13)20(16,8-14(9-21)17(11)24)15-4-2-3-12(7-15)19(25)26/h2-4,7-8,10-11,16H,5-6H2,1H3,(H,22,23)(H,25,26)/t11-,16-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506587 (CHEMBL4551778) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(CC(C#N)C(=O)[C@H]2C)c1ccccc1 |r| Show InChI InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506586 (CHEMBL4459125) Show SMILES [H][C@@]12CCc3cncnc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:13| Show InChI InChI=1S/C20H17N3O/c1-13-17-8-7-14-11-22-12-23-19(14)20(17,9-15(10-21)18(13)24)16-5-3-2-4-6-16/h2-6,9,11-13,17H,7-8H2,1H3/t13-,17-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506583 (CHEMBL4562890) Show SMILES [H][C@@]12CCc3cnc(Nc4ccccc4)nc3[C@]1(C=CC(=O)[C@H]2C)c1ccccc1 |r,c:21| Show InChI InChI=1S/C25H23N3O/c1-17-21-13-12-18-16-26-24(27-20-10-6-3-7-11-20)28-23(18)25(21,15-14-22(17)29)19-8-4-2-5-9-19/h2-11,14-17,21H,12-13H2,1H3,(H,26,27,28)/t17-,21-,25+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	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
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM50506588 (CHEMBL4467995) Show SMILES [H][C@@]12CCc3c[nH]nc3[C@]1(C=C(C#N)C(=O)[C@H]2C)c1ccccc1 |r,t:12| Show InChI InChI=1S/C19H17N3O/c1-12-16-8-7-13-11-21-22-18(13)19(16,9-14(10-20)17(12)23)15-5-3-2-4-6-15/h2-6,9,11-12,16H,7-8H2,1H3,(H,21,22)/t12-,16-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	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
TBA Curated by ChEMBL					Assay Description Inhibition of C-terminal 8-His tagged wild type human IDH1 (1 to 414 residues) expressed in Escherichia coli BL21(DE3)-T1R preincubated for 15 mins u...				J Med Chem 61: 6647-6657 (2018) Article DOI: 10.1021/acs.jmedchem.8b00305 BindingDB Entry DOI: 10.7270/Q2RJ4NR6
					More data for this Ligand-Target Pair