UCSF

ZINC14277885

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 6th, 2008 8 Yes

Popular Name: Triflamide Triflamide

Find On: PubMed — Wikipedia — Google

CAS Number: 421-85-2

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) 2.65 -3.19 -7.94 2 3 0 60 149.093 1 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 116-119? Alfa-Aesar
Melting_Point 116-119° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 50 1.28 Binding ≤ 10μM
CAH13-4-E Carbonic Anhydrase XIII (cluster #4 Of 7), Eukaryotic Eukaryotes 27 1.32 Binding ≤ 10μM
CAH2-8-E Carbonic Anhydrase II (cluster #8 Of 15), Eukaryotic Eukaryotes 91 1.23 Binding ≤ 10μM
CAH7-5-E Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic Eukaryotes 36 1.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 50 1.28 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 13 1.38 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 29 1.32 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 20 1.35 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 50 1.28 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 13 1.38 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 29 1.32 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 20 1.35 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.