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BDBM620 Penicillin Et(NH)2 Sym dimer ::[2R-[ 2a(R*),4B]]-4,4 -[1,2-Ethanediylbis[aminocarbonyl]]-bis[N-ethyl-5,5-dimethyl-a-[ [ (5-methyl-3-phenyl-4-isoxazolyl)carbonyl]amino]-2-thiazolidineacetamide]::penicillin deriv. 33

SMILES: [H][C@]1(N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@]([H])(SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1)[C@H](NC(=O)c1c(C)onc1-c1ccccc1)C(=O)NCC

InChI Key: InChIKey=HKLUQPHPQBDWEO-ZAPAYFAYNA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 620   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM620
PNG
(Penicillin Et(NH)2 Sym dimer | [2R-[ 2a(R*),4B]]-...)
Show SMILES CCNC(=O)[C@@H](NC(=O)c1c(C)onc1-c1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@H](SC2(C)C)[C@H](NC(=O)c2c(C)onc2-c2ccccc2)C(=O)NCC)C(C)(C)S1
Show InChI InChI=1/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34+,41-,42-/s2
PDB
MMDB

B.MOAD
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PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.40n/an/an/an/an/an/a



Glaxo Group Research Ltd.



Assay Description
IC50 values were obtained by assaying the enzyme against the synthetic substrate peptide KQGTVSFNFPQIT, which was tritiated at the proline residue, a...


J Med Chem 36: 3120-8 (1993)


Article DOI: 10.1021/jm00073a011
BindingDB Entry DOI: 10.7270/Q24F1NXP
More data for this
Ligand-Target Pair