UCSF

ZINC02539209

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 22 Yes

Popular Name: Boc-Trp-OH Boc-Trp-OH

Find On: PubMed — Wikipedia — Google

CAS Numbers: 112525-72-1 , 13139-14-5 , 5241-64-5

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 2.66 6.99 -54.13 2 6 -1 94 303.338 6 ↓

Vendor Notes

Note Type Comments Provided By
MP 130-5-133o C Indofine
MP 132 - 138 Enamine Building Blocks
MP 132...138 Enamine Building Blocks
MP 133 TCI
Mp [°C] 134 - 139 Acros Organics
MP 136 °C (dec.)(lit.) Indofine
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Melting_Point ca 138? dec. Alfa-Aesar
Melting_Point ca 138° dec. Alfa-Aesar
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 10000 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
EGFR Transactivation by Gastrin

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