UCSF

ZINC22011868

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 20 No

Popular Name: (1-Hydroxy-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl)diphosphonic acid (1-Hydroxy-2-(imidazo[1,2-a]pyri…

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CAS Numbers: 127657-42-5 , 155648-60-5 , 180064-38-4 , [155648-60-5] , [180064-38-4]

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) -1.40 -1.05 -232.31 2 9 -3 161 319.126 4 ↓
Hi High (pH 8-9.5) -1.40 -0.33 -404.84 1 9 -4 164 318.118 4 ↓
Hi High (pH 8-9.5) 2.29 2.71 -6.35 2 3 0 41 233.311 3 ↓
Mid Mid (pH 6-8) -1.40 -1.66 -93.38 4 9 -1 159 321.142 4 ↓
Mid Mid (pH 6-8) -1.40 -0.56 -174.38 3 9 -2 162 320.134 4 ↓
Mid Mid (pH 6-8) -1.40 -2.54 -119.84 3 9 -2 158 320.134 4 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem

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 3 0.60 Binding ≤ 10μM
GGPPS-1-E Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 670 0.43 Binding ≤ 10μM
ISPA-1-B Geranyltranstransferase (cluster #1 Of 1), Bacterial Bacteria 1100 0.42 Binding ≤ 10μM
GGPPS-1-F Geranylgeranyl Pyrophosphate Synthase (cluster #1 Of 1), Fungal Fungi 340 0.45 Binding ≤ 10μM
Z50472-3-O Toxoplasma Gondii (cluster #3 Of 4), Other Other 1880 0.40 Functional ≤ 10μM
Z80954-2-O HFF (Foreskin Fibroblasts) (cluster #2 Of 4), Other Other 1880 0.40 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 3000 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 3 0.60 Binding ≤ 1μM
GGPPS_YEAST Q12051 Geranylgeranyl Pyrophosphate Synthase, Yeast 130 0.48 Binding ≤ 1μM
GGPPS_HUMAN O95749 Geranylgeranyl Pyrophosphate Synthetase, Human 670 0.43 Binding ≤ 1μM
FPPS_HUMAN P14324 Farnesyl Diphosphate Synthase, Human 3 0.60 Binding ≤ 10μM
GGPPS_YEAST Q12051 Geranylgeranyl Pyrophosphate Synthase, Yeast 130 0.48 Binding ≤ 10μM
GGPPS_HUMAN O95749 Geranylgeranyl Pyrophosphate Synthetase, Human 1800 0.40 Binding ≤ 10μM
ISPA_ECOLI P22939 Geranyltranstransferase, Ecoli 1100 0.42 Binding ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 1880 0.40 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 3000 0.39 Functional ≤ 10μM
Z50472 Z50472 Toxoplasma Gondii 1880 0.40 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.