UCSF

ZINC01590053

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

Popular Name: 2-ethylhexanamide 2-ethylhexanamide

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CAS Number: 4164-92-5

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) 2.24 -0.99 -6.7 2 2 0 43 143.23 5 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-3-E Carbonic Anhydrase I (cluster #3 Of 12), Eukaryotic Eukaryotes 6480 0.73 Binding ≤ 10μM
CAH2-4-E Carbonic Anhydrase II (cluster #4 Of 15), Eukaryotic Eukaryotes 3450 0.76 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 6480 0.73 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3450 0.76 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% )