UCSF

ZINC26470058

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 44 No

Popular Name: N'-[[4-(aminomethyl)phenyl]methyl]-N-[[4-[[[4-[[4-(aminomethyl)phenyl]methylamino]-4-oxo-butanoyl]-m N'-[[4-(aminomethyl)phenyl]methy…

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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) 0.65 8.69 -114.5 8 10 2 154 602.78 16 ↓
Hi High (pH 8-9.5) 0.65 8.3 -65.03 7 10 1 152 601.772 16 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRYB1-1-E Tryptase Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRYB1_HUMAN Q15661 Tryptase Beta-1, Human 5 0.26 Binding ≤ 1μM
TRYB1_HUMAN Q15661 Tryptase Beta-1, Human 5 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases

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