UCSF

ZINC01684357

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 13 No

Popular Name: 2-(styrylthio)acetic acid 2-(styrylthio)acetic acid

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CAS Number: 13435-97-7

Other Names:

MFCD00068078

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) 2.09 0.9 -44.63 0 2 -1 40 193.247 4 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 81 - 84 Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H335: May cause respiratory irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMD-1-E Peptidyl-glycine Alpha-amidating Monooxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMD_HUMAN P19021 Peptidyl-glycine Alpha-amidating Monooxygenase, Human 0.1 1.08 Binding ≤ 1μM
AMD_HUMAN P19021 Peptidyl-glycine Alpha-amidating Monooxygenase, Human 0.1 1.08 Binding ≤ 10μM

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