BDBM50509592 CHEMBL4460946

SMILES: FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1

InChI Key: InChIKey=VAYJCVQRMIULEM-SAABIXHNSA-N

Data: 1 KI  2 IC50  1 EC50

PDB links: 2 PDB IDs match this monomer.

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 4 hits for monomerid = 50509592   

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
Histone-lysine N-methyltransferase SMYD3 (Homo sapiens (Human))	BDBM50509592 (CHEMBL4460946) Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Uncompetitive inhibition of SMYD3 (unknown origin) assessed as inhibitory constant incubated for 60 mins by Cheng-Prusoff equation analysis				ACS Med Chem Lett 11: 133-140 (2020) Article DOI: 10.1021/acsmedchemlett.9b00493
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3 (Homo sapiens (Human))	BDBM50509592 (CHEMBL4460946) Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	67	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of SMYD3 (unknown origin) assessed as reduction in histone H4 methylation				ACS Med Chem Lett 11: 133-140 (2020) Article DOI: 10.1021/acsmedchemlett.9b00493
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3 (Homo sapiens (Human))	BDBM50509592 (CHEMBL4460946) Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate ...				ACS Med Chem Lett 11: 133-140 (2020) Article DOI: 10.1021/acsmedchemlett.9b00493
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase SMYD3 (Homo sapiens (Human))	BDBM50509592 (CHEMBL4460946) Show SMILES FC(F)(F)CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(CC2)NC(=O)c2cc(on2)C2CC2)CC1 |r,wU:8.7,wD:11.11,(68.22,-17.58,;66.9,-16.8,;66.91,-15.26,;68.21,-16.02,;65.56,-17.55,;64.24,-16.77,;62.91,-17.52,;61.59,-16.74,;60.24,-17.5,;60.23,-19.04,;58.9,-19.8,;57.56,-19.01,;56.23,-19.78,;54.89,-19,;54.11,-17.66,;55.66,-17.66,;53.56,-19.78,;52.22,-18.99,;50.9,-19.78,;50.9,-21.32,;52.22,-22.07,;53.56,-21.32,;49.57,-22.08,;48.23,-21.32,;48.23,-19.78,;46.9,-22.09,;46.74,-23.62,;45.24,-23.94,;44.46,-22.62,;45.49,-21.47,;44.62,-25.35,;43.37,-26.26,;44.78,-26.88,;57.57,-17.48,;58.91,-16.72,)| Show InChI InChI=1S/C23H35F3N4O4S/c24-23(25,26)10-1-11-27-18-6-2-16(3-7-18)15-35(32,33)30-12-8-19(9-13-30)28-22(31)20-14-21(34-29-20)17-4-5-17/h14,16-19,27H,1-13,15H2,(H,28,31)/t16-,18-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	39	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by...				ACS Med Chem Lett 11: 133-140 (2020) Article DOI: 10.1021/acsmedchemlett.9b00493
					More data for this Ligand-Target Pair				3D Structure (crystal)