UCSF

ZINC01549366

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 21 Yes

Popular Name: STX-64 STX-64

Find On: PubMed — Wikipedia — Google

CAS Number: 288628-05-7

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) 2.42 -4.16 -15.28 2 6 0 99 309.343 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 9.67e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-12-E Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic Eukaryotes 3450 0.36 Binding ≤ 10μM
CAH12-2-E Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic Eukaryotes 12 0.53 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 1050 0.40 Binding ≤ 10μM
CAH14-4-E Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic Eukaryotes 755 0.41 Binding ≤ 10μM
CAH2-15-E Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic Eukaryotes 21 0.51 Binding ≤ 10μM
CAH4-14-E Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic Eukaryotes 24 0.51 Binding ≤ 10μM
CAH5A-6-E Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic Eukaryotes 765 0.41 Binding ≤ 10μM
CAH5B-4-E Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic Eukaryotes 720 0.41 Binding ≤ 10μM
CAH6-8-E Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic Eukaryotes 653 0.41 Binding ≤ 10μM
CAH7-8-E Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic Eukaryotes 23 0.51 Binding ≤ 10μM
CAH9-11-E Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic Eukaryotes 34 0.50 Binding ≤ 10μM
CP19A-1-E Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 17 0.52 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 24 0.51 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 34 0.50 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 765 0.41 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 720 0.41 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 653 0.41 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 23 0.51 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 12 0.53 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 755 0.41 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 300 0.43 Binding ≤ 1μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 1.5 0.59 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 3450 0.36 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 17 0.52 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 24 0.51 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 34 0.50 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 765 0.41 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 720 0.41 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 653 0.41 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 23 0.51 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 12 0.53 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 1050 0.40 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 755 0.41 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 300 0.43 Binding ≤ 10μM
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 1.5 0.59 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Endogenous sterols
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Estrogen biosynthesis
Glycosphingolipid metabolism
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide
The activation of arylsulfatases

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