UCSF

ZINC03871023

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 29 Yes

Popular Name: FENRETINIDE FENRETINIDE

Find On: PubMed — Wikipedia — Google

CAS Number: 65646-68-6

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) 6.88 11.69 -8.39 2 3 0 49 391.555 6 ↓

Vendor Notes

Note Type Comments Provided By
therap antineoplastic MicroSource Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RET1-1-E Cellular Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
RET2-1-E Cellular Retinol-binding Protein II (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
RET3-1-E Interstitial Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
RET4-1-E Plasma Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
RET5-1-E Cellular Retinol-binding Protein III (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
RET7-1-E Cellular Retinol-binding Protein IV (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.33 Binding ≤ 10μM
RET4-1-E Plasma Retinol-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2372 0.27 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 7943 0.25 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 150 0.33 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 3600 0.26 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 7500 0.25 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 7700 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 170 0.33 Binding ≤ 1μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 170 0.33 Binding ≤ 1μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 170 0.33 Binding ≤ 1μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 170 0.33 Binding ≤ 1μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 170 0.33 Binding ≤ 1μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 170 0.33 Binding ≤ 1μM
RET1_HUMAN P09455 Cellular Retinol-binding Protein, Human 170 0.33 Binding ≤ 10μM
RET2_HUMAN P50120 Cellular Retinol-binding Protein II, Human 170 0.33 Binding ≤ 10μM
RET5_HUMAN P82980 Cellular Retinol-binding Protein III, Human 170 0.33 Binding ≤ 10μM
RET7_HUMAN Q96R05 Cellular Retinol-binding Protein IV, Human 170 0.33 Binding ≤ 10μM
RET3_HUMAN P10745 Interstitial Retinol-binding Protein, Human 170 0.33 Binding ≤ 10μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 170 0.33 Binding ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 7500 0.25 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 150 0.33 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7700 0.25 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3600 0.26 Functional ≤ 10μM
RET4_HUMAN P02753 Plasma Retinol-binding Protein, Human 2372 0.27 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Retinoid cycle disease events
Retinoid metabolism and transport
The canonical retinoid cycle in rods (twilight vision)
The retinoid cycle in cones (daylight vision)

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