UCSF

ZINC00388056

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 11 Yes

Popular Name: p-Toluenesulfonamide p-Toluenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1333-07-9 , 287476-18-0 , 6192-52-5 , 70-55-3 , [1333-07-9] , [70-55-3]

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) 1.08 0.13 -9.72 2 3 0 60 171.221 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 134-137° Oakwood Chemical
Mp [°C] 136 - 140 Acros Organics
Melting_Point 136-139? Alfa-Aesar
Melting_Point 136-139° Alfa-Aesar
MP 137 TCI
BP [°C] 221 (p=10 torr) Acros Organics
Boiling_Point 221?/10mm Alfa-Aesar
Boiling_Point 221°/10mm Alfa-Aesar
Purity 95% Fluorochem
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H335: May cause respiratory irritation; H412: Harmful to aquatic life with long lasting effects; H315: Causes skin irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H332: Harmful if inhaled; E 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; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P233: Keep container tightly closed; P302+ P352: IF ON SKI 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
Patent Database Links US2006142347 ChEBI
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 473 0.81 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 4920 0.68 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 614 0.79 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 516 0.80 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 2 1.11 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 7990 0.65 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 580 0.79 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 7900 0.65 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 4700 0.68 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 2430 0.71 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 1582 0.74 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 88 0.90 Binding ≤ 10μM
CAH9-9-E Carbonic Anhydrase IX (cluster #9 Of 11), Eukaryotic Eukaryotes 460 0.81 Binding ≤ 10μM
Q5AJ71-2-F Carbonic Anhydrase (cluster #2 Of 4), Fungal Fungi 320 0.83 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 614 0.79 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 516 0.80 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 320 0.83 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 450 0.81 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 320 0.83 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 460 0.81 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 88 0.90 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 1.8 1.11 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 614 0.79 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 516 0.80 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1204 0.75 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 450 0.81 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 7990 0.65 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 320 0.83 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 7900 0.65 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 460 0.81 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 4700 0.68 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 2430 0.71 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1582 0.74 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 88 0.90 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 1.8 1.11 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 4920 0.68 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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

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