UCSF

ZINC49888611

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 44 No

Popular Name: (3S,4S,5S)-3,4-dihydroxy-5-methyl-3-[(2R,8S,13S)-2,8,13-trihydroxy-13-[(2S,5S)-5-[(1S)-1-hydroxytrid (3S,4S,5S)-3,4-dihydroxy-5-methy…

Find On: PubMed — Wikipedia — Google

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) 5.42 8.13 -13.16 6 9 0 157 630.904 26 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUOX2-1-E Thyroid Oxidase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.24 Binding ≤ 10μM
NDUA4-1-E NADH-ubiquinone Oxidoreductase MLRQ Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUA6-1-E NADH-ubiquinone Oxidoreductase B14 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUA8-1-E NADH-ubiquinone Oxidoreductase 19 KDa Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUAA-1-E NADH-ubiquinone Oxidoreductase 42 KDa Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUAB-1-E NADH-ubiquinone Oxidoreductase Subunit B14.7 (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUB5-1-E NADH-ubiquinone Oxidoreductase SGDH Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUB6-1-E NADH-ubiquinone Oxidoreductase B17 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUB7-1-E NADH-ubiquinone Oxidoreductase B18 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUS2-1-E NADH-ubiquinone Oxidoreductase 49 KDa Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
NDUS8-1-E NADH-ubiquinone Oxidoreductase 23 KDa Subunit, (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 55.2 0.23 Binding ≤ 1μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 55.2 0.23 Binding ≤ 1μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 55.2 0.23 Binding ≤ 1μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 21.8 0.24 Binding ≤ 1μM
NDUA8_HUMAN P51970 NADH-ubiquinone Oxidoreductase 19 KDa Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUS8_HUMAN O00217 NADH-ubiquinone Oxidoreductase 23 KDa Subunit,, Human 55.2 0.23 Binding ≤ 10μM
NDUAA_HUMAN O95299 NADH-ubiquinone Oxidoreductase 42 KDa Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUS2_HUMAN O75306 NADH-ubiquinone Oxidoreductase 49 KDa Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUA6_HUMAN P56556 NADH-ubiquinone Oxidoreductase B14 Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUB6_HUMAN O95139 NADH-ubiquinone Oxidoreductase B17 Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUB7_HUMAN P17568 NADH-ubiquinone Oxidoreductase B18 Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUA4_HUMAN O00483 NADH-ubiquinone Oxidoreductase MLRQ Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUB5_HUMAN O43674 NADH-ubiquinone Oxidoreductase SGDH Subunit, Human 55.2 0.23 Binding ≤ 10μM
NDUAB_HUMAN Q86Y39 NADH-ubiquinone Oxidoreductase Subunit B14.7, Human 55.2 0.23 Binding ≤ 10μM
DUOX2_HUMAN Q9NRD8 Thyroid Oxidase 2, Human 21.8 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Respiratory electron transport

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