UCSF

ZINC13672856

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 28 No

Popular Name: 1-[(4-tert-butylphenyl)methyl]-3-[(3-chloro-4-methanesulfonamido-phenyl)methyl]thiourea 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) 4.67 8.09 -39.97 2 5 -1 74 439.026 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-2-E Vanilloid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 400 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 8.4 0.40 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1160 0.30 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 400 0.32 Functional ≤ 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.