BDBM50200622 CHEMBL3917975

SMILES: C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1

InChI Key: InChIKey=HXYXHSDYBDFOFO-INIZCTEOSA-N

Data: 3 IC50  1 EC50

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 4 hits for monomerid = 50200622   

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
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200622 (CHEMBL3917975) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of ATX in human plasma assessed as decrease in LPA C18:1 levels after 24 hrs by horseradish peroxidase/choline oxidase-coupled assay				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200622 (CHEMBL3917975) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of ATX in human plasma assessed as decrease in hydrolysis of lysophosphatidylcholine by measuring choline release after 24 hrs by horserad...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200622 (CHEMBL3917975) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX using Rac-1-Palmitoyl-glycero-3-phosphocholine as substrate incubated for 2 hrs using ADHP fluorogenic peroxidase...				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 (Homo sapiens (Human))	BDBM50200622 (CHEMBL3917975) Show SMILES C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C25H22ClF3N4O2/c1-16(18-6-8-19(26)9-7-18)31-23(34)13-12-22-32-21-3-2-14-30-24(21)33(22)15-17-4-10-20(11-5-17)35-25(27,28)29/h2-11,14,16H,12-13,15H2,1H3,(H,31,34)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	25	n/a	n/a	n/a	n/a
Babraham Research Campus Curated by ChEMBL					Assay Description Inhibition of human recombinant ATX/LPC 18:1-mediated mouse 4T1 cell migration after overnight incubation by Transwell assay				Bioorg Med Chem Lett 26: 5403-5410 (2016) Article DOI: 10.1016/j.bmcl.2016.10.036 BindingDB Entry DOI: 10.7270/Q2DJ5HM1
					More data for this Ligand-Target Pair				3D Structure (crystal)