UCSF

ZINC04362893

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 23rd, 2005 15 Yes

Popular Name: 3-(4-sulfamoylphenyl)propanoic acid 3-(4-sulfamoylphenyl)propanoic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 90610-69-8 , [90610-69-8]

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) 0.57 1.6 -48.82 2 5 -1 100 228.249 4 ↓
Lo Low (pH 4.5-6) 0.57 -0.37 -13.38 3 5 0 97 229.257 4 ↓

Vendor Notes

Note Type Comments Provided By
MP 148-150° Matrix Scientific
ALOGPS_SOLUBILITY 2.46e+00 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 256 0.62 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 294 0.61 Binding ≤ 10μM
CAH1-5-E Carbonic Anhydrase I (cluster #5 Of 12), Eukaryotic Eukaryotes 6690 0.48 Binding ≤ 10μM
CAH2-6-E Carbonic Anhydrase II (cluster #6 Of 15), Eukaryotic Eukaryotes 495 0.59 Binding ≤ 10μM
Y1284-1-B Uncharacterized Protein Rv1284/MT1322 (cluster #1 Of 2), Bacterial Bacteria 7930 0.48 Binding ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 165 0.63 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 495 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 256 0.62 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 294 0.61 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 495 0.59 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 165 0.63 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 495 0.59 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 256 0.62 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 1277 0.55 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 165 0.63 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 294 0.61 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 6690 0.48 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 495 0.59 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 7930 0.48 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.