UCSF

ZINC49627477

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 39 No

Popular Name: (NE,4R)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)- (NE,4R)-N-(3-methyl-5-sulfamoyl-…

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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 -75.09 6 10 1 165 585.813 6 ↓
Mid Mid (pH 6-8) -1.08 -0.27 -46.76 5 10 0 164 584.805 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 700 0.22 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 12 0.28 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 115 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 700 0.22 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.28 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 115 0.25 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 700 0.22 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.28 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 115 0.25 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

Rings

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

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