UCSF

ZINC01661527

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 12 Yes

Popular Name: 4-chloro-N-methylbenzenesulfonamide 4-chloro-N-methylbenzenesulfonamide

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6333-79-5 , [6333-79-5]

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) 1.68 1.19 -8.12 1 3 0 46 205.666 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 52 - 54 KeyOrganics
MP 52-54° Matrix Scientific
Purity >95% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 584 0.73 Binding ≤ 10μM
CAH10-1-E Carbonic Anhydrase-related Protein 10 (cluster #1 Of 2), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH11-1-E Carbonic Anhydrase-related Protein 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH3-2-E Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH8-1-E Carbonic Anhydrase-related Protein 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 584 0.73 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 584 0.73 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 584 0.73 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 584 0.73 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 584 0.73 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 584 0.73 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 584 0.73 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 584 0.73 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 584 0.73 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 584 0.73 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 584 0.73 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 584 0.73 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 584 0.73 Binding ≤ 1μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 584 0.73 Binding ≤ 1μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 584 0.73 Binding ≤ 1μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 584 0.73 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 584 0.73 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 584 0.73 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 584 0.73 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 584 0.73 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 584 0.73 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 584 0.73 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 584 0.73 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 584 0.73 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 584 0.73 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 584 0.73 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 584 0.73 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 584 0.73 Binding ≤ 10μM
CAH10_HUMAN Q9NS85 Carbonic Anhydrase-related Protein 10, Human 584 0.73 Binding ≤ 10μM
CAH11_HUMAN O75493 Carbonic Anhydrase-related Protein 2, Human 584 0.73 Binding ≤ 10μM
CAH8_HUMAN P35219 Carbonic Anhydrase-related Protein 8, Human 584 0.73 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.