UCSF

ZINC00004726

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 11 Yes

Popular Name: 4-Chlorobenzenesulfonamide 4-Chlorobenzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 98-64-6 , [98-64-6]

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) 1.31 -0.03 -8.88 2 3 0 60 191.639 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 144 TCI
Mp [°C] 144 - 148 Acros Organics
MP 145 - 147 Enamine Building Blocks
MP 145...147 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin 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 S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant 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 0 0.00 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 0 0.00 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 0.3 1.21 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.3 1.21 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.3 1.21 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.3 1.21 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.3 1.21 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.3 1.21 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.3 1.21 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.3 1.21 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.3 1.21 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.3 1.21 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.3 1.21 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.3 1.21 Binding ≤ 1μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.3 1.21 Binding ≤ 1μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.3 1.21 Binding ≤ 1μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.3 1.21 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 0.3 1.21 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 0.3 1.21 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 0.3 1.21 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 0.3 1.21 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 0.3 1.21 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 0.3 1.21 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 0.3 1.21 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 0.3 1.21 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.3 1.21 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 0.3 1.21 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 0.3 1.21 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 0.3 1.21 Binding ≤ 10μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 0.3 1.21 Binding ≤ 10μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 0.3 1.21 Binding ≤ 10μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 0.3 1.21 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.