UCSF

ZINC27187690

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 13 Yes

Popular Name: 1-(4-Fluoro-3-iodobenzyl)guanidine 1-(4-Fluoro-3-iodobenzyl)guanidine

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CAS Number: 159719-55-8

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) 1.75 4.8 -39.11 5 3 1 64 294.091 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 200 0.72 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 125 0.74 Functional ≤ 10μM

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

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