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SMILES: COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO

InChI Key: InChIKey=HUAPVUVLSXALII-KBPBESRZSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 459441   

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
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro inhibition of human carbonic anhydrase II (0.1 nM).				Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company US Patent					Assay Description A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of ...				US Patent US9540323 (2017) BindingDB Entry DOI: 10.7270/Q2M61J7D
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	<100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description A stock solution of 1 mM test compound was prepared in DMSO. The compound plate was prepared by 3-fold and 11-point serial dilutions. 0.1 μL of ...				Citation and Details BindingDB Entry DOI: 10.7270/Q2Q81HW4
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 1 (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	PDB NCI pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description In vitro for inhibition of rat HMG-CoA reductase.				Citation and Details
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase 4 (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	201	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Histamine H2 receptor antagonism on the right atrium of the guinea pig				Citation and Details
					More data for this Ligand-Target Pair
High affinity nerve growth factor receptor (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibitory activity against human carbonic anhydrase II using pH stat assay				Citation and Details
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase kinase 2 (Homo sapiens (Human))	BDBM459441 (US10752635, Example 3, Peak 1 | US11492354, Exampl...) Show SMILES COc1cccc(F)c1-c1nccc(n1)C(=O)Nc1cc(F)c2n(C)ncc2c1N1C[C@@H](N)C[C@H]1CO |r| Show InChI InChI=1S/C25H25F2N7O3/c1-33-22-15(10-30-33)23(34-11-13(28)8-14(34)12-35)19(9-17(22)27)32-25(36)18-6-7-29-24(31-18)21-16(26)4-3-5-20(21)37-2/h3-7,9-10,13-14,35H,8,11-12,28H2,1-2H3,(H,32,36)/t13-,14-/m0/s1	MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem		n/a	n/a	530	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibitory activity against Dihydrofolate reductase obtained from rat liver; Range 260-370				Citation and Details
					More data for this Ligand-Target Pair