UCSF

ZINC13347543

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 17th, 2008 22 No

Popular Name: (2R)-3-(3-chloro-4-hydroxy-phenyl)-2-[[(E)-4-methoxy-4-oxo-but-2-enoyl]amino]propanoic (2R)-3-(3-chloro-4-hydroxy-pheny…

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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) -0.23 3.59 -51.37 2 7 -1 116 326.712 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 8300 0.32 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 840 0.39 Binding ≤ 10μM
Q3I4V7-1-F Carbonic Anhydrase 2 (cluster #1 Of 4), Fungal Fungi 1150 0.38 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1030 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 840 0.39 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1030 0.38 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 1150 0.38 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 8300 0.32 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 840 0.39 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.