UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12484958
12484958
22066351
22066351
33943508
33943508
4430042
4430042
9212654
9212654

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Popular Name: Tretinoin Tretinoin

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Vendors

And 38 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RABP1-1-E Cellular Retinoic Acid-binding Protein I (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
RABP2-1-E Cellular Retinoic Acid-binding Protein II (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.55 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
RARB-2-E Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Binding ≤ 10μM
RARG-2-E Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.45 Binding ≤ 10μM
RXRB-2-E Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 306 0.41 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.41 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.45 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.52 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.38 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
RXRG-2-E Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 1225 0.38 Functional ≤ 10μM
Z50518-2-O Human Herpesvirus 4 (cluster #2 Of 5), Other Other 15 0.50 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 31 0.48 Functional ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 200 0.43 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 5 0.53 Functional ≤ 10μM
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 4300 0.34 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 585 0.40 Functional ≤ 10μM
Z80377-2-O PaCa2 (cluster #2 Of 2), Other Other 9500 0.32 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 2000 0.36 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 2 0.55 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 6 0.52 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 500 0.40 Functional ≤ 10μM

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) 5.80 11.61 -54.04 0 2 -1 40 299.434 5 ↓
Lo Low (pH 4.5-6) 5.80 11.03 -5.3 1 2 0 37 300.442 5 ↓

Analogs

4430042
4430042
9212654
9212654
12484958
12484958
22066351
22066351
33943508
33943508

Draw Identity 99% 90% 80% 70%

Popular Name: ISOTRETINON ISOTRETINON

Find On: PubMed — Wikipedia — Google

Vendors

And 11 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RABP1-1-E Cellular Retinoic Acid-binding Protein I (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.38 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.32 Functional ≤ 10μM

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) 5.80 11.46 -59.02 0 2 -1 40 299.434 5 ↓
Lo Low (pH 4.5-6) 5.80 10.89 -7.23 1 2 0 37 300.442 5 ↓

Parameters Provided:

annotation.name = RABP1_CHICK
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'RABP1\\_CHICK' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=RABP1_CHICK&filter.purchasability=purchasable

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