UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CD437 CD437

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.24 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 2480 0.26 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 77 0.33 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 280 0.31 Functional ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 33 0.35 Functional ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 550 0.29 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 490 0.29 Functional ≤ 10μM
Z80250-1-O Me665/2/21 (cluster #1 Of 1), Other Other 420 0.30 Functional ≤ 10μM
Z80306-1-O NB-4 (Promyelocytic Leukemia Cells) (cluster #1 Of 1), Other Other 400 0.30 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 130 0.32 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 430 0.30 Functional ≤ 10μM
Z80449-1-O SAOS-2 (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 670 0.29 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 440 0.30 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 510 0.29 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 680 0.29 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 430 0.30 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 350 0.30 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 320 0.30 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) 7.63 13.65 -51.5 1 3 -1 60 397.494 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Adapalene Adapalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.27 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.34 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.31 Binding ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 37 0.34 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) 7.69 15.7 -51.53 0 3 -1 49 411.521 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5',5',8',8'-TETRAMETHYL-5',6',7',8'-TETRAHYDRO-2,2'-BINAPHTHALENE-6-CARBOXYLICACID 5',5',8',8'-TETRAMETHYL-5',6',7'…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 580 0.32 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 52 0.38 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 68 0.37 Binding ≤ 10μM
Z102258-1-O Trachea (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 15 0.41 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) 7.43 3.07 -52.12 0 2 -1 40 357.473 2 ↓

Analogs

2568233
2568233

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Popular Name: TTNPB TTNPB

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.38 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.41 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80135-1-O F9 (cluster #1 Of 1), Other Other 1 0.48 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) 6.92 14.62 -49 0 2 -1 40 347.478 3 ↓

Analogs

12484958
12484958
22066351
22066351
33943508
33943508
4430042
4430042
9212654
9212654

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Popular Name: Tretinoin Tretinoin

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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 ↓

Parameters Provided:

target.name = Z80135-1-O
target.type = F10
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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z80135-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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