UCSF

ZINC08035131

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 28th, 2006 11 No

Popular Name: Clodronate Clodronate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 22560-50-5 , [22560-50-5]

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) -0.97 -0.54 -355.39 0 6 -4 126 240.859 2 ↓
Mid Mid (pH 6-8) -0.97 -1.63 -218.59 1 6 -3 124 241.867 2 ↓
Lo Low (pH 4.5-6) -0.97 -2.73 -107.25 2 6 -2 121 242.875 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.47e+00 g/l DrugBank-approved
UniProt Database Links RBSK_HUMAN; RBSK_MOUSE ChEBI
UniProt Database Links RBSK_HUMAN; RBSK_MOUSE; TRAI1_ECOLI ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50212-2-O Escherichia Coli (cluster #2 Of 7), Other Other 9000 0.64 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50212 Z50212 Escherichia Coli 110 0.89 Functional ≤ 10μM

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

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