UCSF

ZINC02890656

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2004 24 Yes

Popular Name: 1-(3,4-dichlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea 1-(3,4-dichlorophenyl)-3-[2-(4-s…

Find On: PubMed — Wikipedia — Google

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) 3.23 2.59 -20.67 4 6 0 101 388.276 5 ↓

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 12 0.46 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 13 0.46 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 20 0.45 Binding ≤ 10μM
CAH5A-1-E Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic Eukaryotes 36 0.43 Binding ≤ 10μM
CAH5B-1-E Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic Eukaryotes 36 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 12 0.46 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 13 0.46 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 20 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 36 0.43 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 36 0.43 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 12 0.46 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 13 0.46 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 20 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 36 0.43 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 36 0.43 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
Reversible hydration of carbon dioxide

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

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