UCSF

ZINC01031283

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 13 No

Popular Name: 4-Nitrobenzenesulfonamide 4-Nitrobenzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6325-93-5 , [6325-93-5]

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) 0.59 0.17 -11.69 2 6 0 106 202.191 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 177 - 182 Acros Organics
M.P 178-180 °C Indofine
Melting_Point 178-181? Alfa-Aesar
Melting_Point 178-181° Alfa-Aesar
MP 182 TCI
Purity 95% Fluorochem
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation; 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 S22: Do not breathe dust. Acros Organics
S phrase S22: Do not breathe dust.; 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
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH10-1-E Carbonic Anhydrase-related Protein 10 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH11-1-E Carbonic Anhydrase-related Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 4200 0.58 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH8-1-E Carbonic Anhydrase-related Protein 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.2 1.04 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.2 1.04 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.2 1.04 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.2 1.04 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.2 1.04 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.2 1.04 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.2 1.04 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.2 1.04 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.2 1.04 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.2 1.04 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.2 1.04 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.2 1.04 Binding ≤ 1μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.2 1.04 Binding ≤ 1μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.2 1.04 Binding ≤ 1μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.2 1.04 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.2 1.04 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.2 1.04 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.2 1.04 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.2 1.04 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.2 1.04 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.2 1.04 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.2 1.04 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.2 1.04 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.2 1.04 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.2 1.04 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.2 1.04 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.2 1.04 Binding ≤ 10μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.2 1.04 Binding ≤ 10μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.2 1.04 Binding ≤ 10μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.2 1.04 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.