BDBM50261580 CHEMBL4100191

SMILES: [H][C@@]12CC[C@H](OC(=O)C(C)(C)NC(=O)c3ccc(cc3)S(N)(=O)=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]

InChI Key: InChIKey=PSGGJBQSGCMVGA-OEZIKMGYSA-N

Data: 1 IC50

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 1 hit for monomerid = 50261580   

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
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50261580 (CHEMBL4100191) Show SMILES [H][C@@]12CC[C@H](OC(=O)C(C)(C)NC(=O)c3ccc(cc3)S(N)(=O)=O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r| Show InChI InChI=1S/C29H36N2O6S/c1-28(2,31-26(33)17-4-8-20(9-5-17)38(30,35)36)27(34)37-25-13-12-24-23-10-6-18-16-19(32)7-11-21(18)22(23)14-15-29(24,25)3/h4-5,7-9,11,16,22-25,32H,6,10,12-15H2,1-3H3,(H,31,33)(H2,30,35,36)/t22-,23-,24+,25+,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	232	n/a	n/a	n/a	n/a	n/a	n/a
Evestra, Inc., 6410 Tri County Parkway, San Antonio, TX 78154, USA. Electronic address: gahmed@evestra.com. Curated by ChEMBL					Assay Description Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins...				Bioorg Med Chem 25: 5569-5575 (2017) Article DOI: 10.1016/j.bmc.2017.08.027 BindingDB Entry DOI: 10.7270/Q22R3V43
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