BDBM50161775 (S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(5-dimethylamino-naphthalene-1-sulfonyloxy)-phenyl]-propionic acid::CHEMBL360335

SMILES: CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1

InChI Key: InChIKey=HTRZWDVKKNWTFT-MHZLTWQESA-N

Data: 3 KI

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 3 hits for monomerid = 50161775   

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
Thymidylate synthase (Escherichia coli)	BDBM50161775 ((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/TrEMBL DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Escherichia coli				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate Synthase (TS) (Lactobacillus casei)	BDBM50161775 ((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against thymidylate synthase from Lactobacillus casei				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50161775 ((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...) Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1 Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Università degli Studi di Modena e Reggio Emilia Curated by ChEMBL					Assay Description Inhibitory constant against human thymidylate synthase				J Med Chem 48: 913-6 (2005) Article DOI: 10.1021/jm0491445 BindingDB Entry DOI: 10.7270/Q20R9NXK
					More data for this Ligand-Target Pair