UCSF

ZINC40440448

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 34 Yes

Popular Name: (3R)-3-amino-4-[[[cyclopropylmethyl(ethyl)amino]-dihydroxy-methyl-BLAHyl]amino]-4-oxo-butanoic (3R)-3-amino-4-[[[cyclopropylmet…

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Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

    None

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) 0.45 4.35 -77.41 7 9 1 151 474.578 8 ↓
Hi High (pH 8-9.5) 0.45 4.01 -79.24 6 9 0 149 473.57 8 ↓
Lo Low (pH 4.5-6) 0.45 2.35 -100.13 8 9 2 148 475.586 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 7 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 7.4 0.33 Functional ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.