UCSF

ZINC20581813

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 25th, 2008 13 No

Popular Name: (1-hydroxy-1-phosphono-butyl)phosphonic (1-hydroxy-1-phosphono-butyl)pho…

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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) -1.36 -3.78 -224.7 2 7 -3 144 231.057 4 ↓
Hi High (pH 8-9.5) -1.36 -2.68 -378.05 1 7 -4 147 230.049 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FPPS-1-E Farnesyl Diphosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 5040 0.57 Binding ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 9100 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 5040 0.57 Binding ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 9100 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Cholesterol biosynthesis

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

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