Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 530.4 BDBM50504991

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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
Cystic fibrosis transmembrane conductance regulator (Homo sapiens (Human))	BDBM50504991 (CHEMBL4438246) Show SMILES CC(C)(C)[C@H]1[C@@H]([C@@H](N([C@@H]1C(O)=O)C(=O)C1CCCCC1)c1ccccc1)C(=O)c1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C29H33Cl2NO4/c1-29(2,3)23-22(26(33)20-16-19(30)14-15-21(20)31)24(17-10-6-4-7-11-17)32(25(23)28(35)36)27(34)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,22-25H,5,8-9,12-13H2,1-3H3,(H,35,36)/t22-,23-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.52E+3	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured after 18 to 24 hrs by HRP based luminescence assay				ACS Med Chem Lett 10: 1543-1548 (2019) Article DOI: 10.1021/acsmedchemlett.9b00377 BindingDB Entry DOI: 10.7270/Q2MC9387
					More data for this Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator (Homo sapiens (Human))	BDBM50504991 (CHEMBL4438246) Show SMILES CC(C)(C)[C@H]1[C@@H]([C@@H](N([C@@H]1C(O)=O)C(=O)C1CCCCC1)c1ccccc1)C(=O)c1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C29H33Cl2NO4/c1-29(2,3)23-22(26(33)20-16-19(30)14-15-21(20)31)24(17-10-6-4-7-11-17)32(25(23)28(35)36)27(34)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,22-25H,5,8-9,12-13H2,1-3H3,(H,35,36)/t22-,23-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.01E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128843 BindingDB Entry DOI: 10.7270/Q21G0R70
					More data for this Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator (Homo sapiens (Human))	BDBM50504991 (CHEMBL4438246) Show SMILES CC(C)(C)[C@H]1[C@@H]([C@@H](N([C@@H]1C(O)=O)C(=O)C1CCCCC1)c1ccccc1)C(=O)c1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C29H33Cl2NO4/c1-29(2,3)23-22(26(33)20-16-19(30)14-15-21(20)31)24(17-10-6-4-7-11-17)32(25(23)28(35)36)27(34)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,22-25H,5,8-9,12-13H2,1-3H3,(H,35,36)/t22-,23-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.52E+3	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128843 BindingDB Entry DOI: 10.7270/Q21G0R70
					More data for this Ligand-Target Pair
Cystic fibrosis transmembrane conductance regulator (Homo sapiens (Human))	BDBM50504991 (CHEMBL4438246) Show SMILES CC(C)(C)[C@H]1[C@@H]([C@@H](N([C@@H]1C(O)=O)C(=O)C1CCCCC1)c1ccccc1)C(=O)c1cc(Cl)ccc1Cl |r| Show InChI InChI=1S/C29H33Cl2NO4/c1-29(2,3)23-22(26(33)20-16-19(30)14-15-21(20)31)24(17-10-6-4-7-11-17)32(25(23)28(35)36)27(34)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,22-25H,5,8-9,12-13H2,1-3H3,(H,35,36)/t22-,23-,24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.01E+3	n/a	n/a	n/a	n/a
AbbVie, Inc. Curated by ChEMBL					Assay Description Corrector activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells measured at 18 to 24 hrs in presence of 3-((2R,4S)-4-(1-(2,2-d...				ACS Med Chem Lett 10: 1543-1548 (2019) Article DOI: 10.1021/acsmedchemlett.9b00377 BindingDB Entry DOI: 10.7270/Q2MC9387
					More data for this Ligand-Target Pair