null

SMILES: CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O

InChI Key:

PDB links: 1 PDB ID matches 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 12 hits for monomerid = 50582885   

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 SETD2 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair				3D Structure (crystal)
Histone-lysine N-methyltransferase SETD2 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of SETD2 in human A549 cells assessed as H3K36 trimethyl mark incubated for 3 days by in-cell western assay				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C19 (Homo sapiens)	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB MMDB NCI pathway 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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C19 in human liver microsomes using (s)-Mephenytoin as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP1A2 in human liver microsomes using Phenacetin as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2B6 in human liver microsomes using Bupropion as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETD2 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00167 BindingDB Entry DOI: 10.7270/Q2HQ43XC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	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	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C9 in human liver microsomes using Tolbutamide as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2D6 in human liver microsomes using Dextromethorphan as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	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	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP3A4 in human liver microsomes using Midazolam as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	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	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of hERG (unknown origin)				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase SETD2 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acsmedchemlett.2c00167 BindingDB Entry DOI: 10.7270/Q2HQ43XC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50582885 (CHEMBL5091591) Show SMILES CN([C@H]1CCN(C1)[C@H]1CCC[C@H](C1)NC(=O)c1cc2c(F)ccc(C)c2[nH]1)S(C)(=O)=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CYP2C8 in human liver microsomes using Paclitaxel as substrate by LC-MS/MS analysis				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00272 BindingDB Entry DOI: 10.7270/Q2Z03D29
					More data for this Ligand-Target Pair