BDBM104099 (5R)-PA::(5R)-Penicilloic acid

SMILES: CCN1CCN(C(=O)N[C@H](C2CC=CC=C2)C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)C(=O)C1=O

InChI Key: InChIKey=DRABKWVIJCNTBH-HTECQFGASA-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 = 104099   

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
Penicillin binding protein 3 (PBP3) (Pseudomonas aeruginosa)	BDBM104099 ((5R)-PA | (5R)-Penicilloic acid) Show SMILES CCN1CCN(C(=O)N[C@H](C2CC=CC=C2)C(=O)N[C@@H]([C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)C(=O)C1=O |r,c:12,14| Show InChI InChI=1S/C23H31N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-8,12-15,17,26H,4,9-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t12?,13-,14+,15+,17-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.96E+5	n/a	n/a	n/a	n/a	7.2	25
University of Oxford					Assay Description An appropriate amount of enzyme (4uM) was pre-incubated with the (5R)- or 5(S)-penicilloic acid in the assay buffer (50mM HEPES-NaOH buffer (pH 7.2) ...				ACS Chem Biol 8: 2112-6 (2013) Article DOI: 10.1021/cb400200h BindingDB Entry DOI: 10.7270/Q2VT1QRK
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