UCSF

ZINC13672942

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 30 No

Popular Name: 1-[(4-tert-butylphenyl)methyl]-3-[(3-fluoro-4-methanesulfonamido-phenyl)methyl]-2-methoxy-guanidine 1-[(4-tert-butylphenyl)methyl]-3…

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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) 3.58 8.05 -49.01 2 7 -1 94 435.545 10 ↓
Mid Mid (pH 6-8) 3.58 8.98 -53.48 3 7 0 96 436.553 10 ↓
Mid Mid (pH 6-8) 3.58 9 -54.49 3 7 0 96 436.553 10 ↓
Mid Mid (pH 6-8) 3.58 8.97 -45.13 4 7 1 93 437.561 10 ↓
Mid Mid (pH 6-8) 3.58 8.9 -42.41 4 7 1 93 437.561 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 3100 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Rings

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

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