UCSF

ZINC01676633

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: pyrrolidine-1-carbonitrile pyrrolidine-1-carbonitrile

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1530-88-7 , [1530-88-7]

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) 0.52 6.22 -5.23 0 2 0 27 96.133 0 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 75 - 77 (p=1.8 torr) Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H332: Harmful if inhaled Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-3-E Cathepsin K (cluster #3 Of 3), Eukaryotic Eukaryotes 3981 1.08 Binding ≤ 10μM
CATL1-4-E Cathepsin L (cluster #4 Of 5), Eukaryotic Eukaryotes 4000 1.08 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 1000 1.20 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 1000 1.20 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 1584.89319 1.16 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
Endosomal/Vacuolar pathway
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

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

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