US11001596, Example 2 7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- enoylpiperazin-1-yl) ethyl]phenyl]ethyl]amino]- 1-ethyl-4H-pyrimido[4,5- d][1,3]oxazin-2-one

SMILES: CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12

InChI Key: InChIKey=AFGYODUJVVOZAX-CYFREDJKSA-N

Data: 6 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 497335   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Isocitrate dehydrogenase [NADP] cytoplasmic [R132H] (Homo sapiens (Human))	BDBM497335 (7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...) Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	6.27	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...				US Patent US11001596 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic [R132C] (Homo sapiens (Human))	BDBM497335 (7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...) Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	3.71	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...				US Patent US11001596 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial (Homo sapiens (Human))	BDBM497335 (7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...) Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	884	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...				US Patent US11001596 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [40-452,R172K] (Homo sapiens (Human))	BDBM497335 (7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...) Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	11.5	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...				US Patent US11001596 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP] cytoplasmic (Homo sapiens (Human))	BDBM497335 (7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...) Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...				US Patent US11001596 (2021)
					More data for this Ligand-Target Pair
Isocitrate dehydrogenase [NADP], mitochondrial [R140Q] (Homo sapiens (Human))	BDBM497335 (7-[[(1S)-1-[4-[(1S)-2- cyclopropyl-1-(4-prop-2- en...) Show SMILES CCN1C(=O)OCc2cnc(N[C@@H](C)c3ccc(cc3)[C@H](CC3CC3)N3CCN(CC3)C(=O)C=C)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-4-25(35)33-14-12-32(13-15-33)24(16-20-6-7-20)22-10-8-21(9-11-22)19(3)30-27-29-17-23-18-37-28(36)34(5-2)26(23)31-27/h4,8-11,17,19-20,24H,1,5-7,12-16,18H2,2-3H3,(H,29,30,31)/t19-,24-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MCE PC cid PC sid UniChem	US Patent	n/a	n/a	36.9	n/a	n/a	n/a	n/a	n/a	n/a
Eli Lilly and Company US Patent					Assay Description IDH1-R132H, IDH1-R132C, IDH2-R172K and IDH2-R140Q mutant enzymes catalyze the conversion of αKG to 2HG. 2HG is analyzed using in-line solid phas...				US Patent US11001596 (2021)
					More data for this Ligand-Target Pair