UCSF

ZINC29468506

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 24 Yes

Popular Name: (2S,4R)-2-[[(1S,3S)-1-carboxy-4-hydroxy-3-methyl-4-oxo-butyl]carbamoylamino]-4-methyl-pentanedioic (2S,4R)-2-[[(1S,3S)-1-carboxy-4-…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.16 6.24 -292.48 2 11 -4 202 344.276 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NALD2-1-E NAALADase II (cluster #1 Of 1), Eukaryotic Eukaryotes 1285 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NALD2_HUMAN Q9Y3Q0 NAALADase II, Human 1109 0.35 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )