UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3881944
3881944
3881945
3881945
3881946
3881946
5275964
5275964
5276791
5276791

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Popular Name: Prednisolone Prednisolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 2762 0.30 Binding ≤ 10μM
FABPL-1-E Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic Eukaryotes 2660 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.44 Binding ≤ 10μM
GLNA-1-E Glutamine Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.40 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 37 0.40 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 20 0.41 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 25 0.41 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 6 0.44 Functional ≤ 10μM
Z80110-2-O CV-1 (Kidney Cells) (cluster #2 Of 2), Other Other 8 0.44 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 760 0.33 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 5 0.45 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 7 0.44 Functional ≤ 10μM
Z81011-3-O Human Cell Lines (cluster #3 Of 3), Other Other 48 0.39 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 16 0.42 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) 1.60 3.09 -16.14 3 5 0 95 360.45 2 ↓

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 ↓

Analogs

3978012
3978012
3978013
3978013
3978014
3978014
3978043
3978043
3978044
3978044

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Popular Name: Dexamethasone Dexamethasone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 22 0.38 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.30 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.42 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 5 0.42 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 20 0.38 Functional ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other Other 48 0.37 Functional ≤ 10μM
Z80301-2-O N9 (cluster #2 Of 2), Other Other 74 0.36 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 860 0.30 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 7 0.41 Functional ≤ 10μM
Z80954-3-O HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other Other 2 0.43 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 17 0.39 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 5 0.42 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) 2.06 3.98 -16.38 3 5 0 95 392.467 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Hydrocortisone Hydrocortisone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 15 0.42 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 61 0.39 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) 1.62 3.13 -14.6 3 5 0 95 362.466 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: AM-404 AM-404

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-5-E Cannabinoid CB1 Receptor (cluster #5 Of 5), Eukaryotic Eukaryotes 1760 0.28 Binding ≤ 10μM
CNR2-2-E Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
FAAH1-1-E Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic Eukaryotes 3700 0.26 Binding ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 4000 0.26 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 10000 0.24 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 4000 0.26 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) 7.50 13.41 -10.21 2 3 0 49 395.587 15 ↓

Analogs

13834865
13834865
38145543
38145543
38145544
38145544

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Popular Name: Bardoxolone methyl Bardoxolone methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 50 0.28 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) 5.76 14.16 -19.17 0 5 0 84 505.699 2 ↓

Analogs

3982151
3982151

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Popular Name: (4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate (4aS,6aR,6bS,8aR,12aS,14bS)-Meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 50 0.28 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) 5.76 14.39 -18.56 0 5 0 84 505.699 2 ↓

Analogs

3982151
3982151

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Popular Name: (4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate (4aS,6aR,6bS,8aR,12aS,14bS)-Meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 50 0.28 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) 5.76 15.3 -20.77 0 5 0 84 505.699 2 ↓

Analogs

3982151
3982151

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Popular Name: Bardoxolone methyl Bardoxolone methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 50 0.28 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) 5.76 15.1 -21.19 0 5 0 84 505.699 2 ↓

Analogs

13515427
13515427
13515428
13515428
13515786
13515786
27643794
27643794
5782523
5782523

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Popular Name: MYRIOCIN MYRIOCIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 8 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) 0.84 5.2 -42.69 6 7 0 146 401.544 18 ↓
Hi High (pH 8-9.5) 0.84 4.63 -54.6 5 7 -1 144 400.536 18 ↓

Analogs

28537734
28537734
38143543
38143543

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Popular Name: Falcarindiol Falcarindiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-4-E Dopamine D1 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 192 0.49 Binding ≤ 10μM
OPRD-2-E Delta Opioid Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1096 0.44 Binding ≤ 10μM
OPRK-6-E Kappa Opioid Receptor (cluster #6 Of 6), Eukaryotic Eukaryotes 2515 0.41 Binding ≤ 10μM
OPRM-2-E Mu-type Opioid Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 1125 0.44 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 4400 0.39 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 8900 0.37 Functional ≤ 10μM
Z80211-3-O LoVo (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 4300 0.40 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 1540 0.43 Functional ≤ 10μM
Z80418-2-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 2), Other Other 3770 0.40 ADME/T ≤ 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) 5.08 -0.36 -5.49 2 2 0 40 260.377 8 ↓

Analogs

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Popular Name: 9-CIS-RETINOIC ACID 9-CIS-RETINOIC ACID

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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 7 0.52 Binding ≤ 10μM
RARB-2-E Retinoic Acid Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
RARG-2-E Retinoic Acid Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 17 0.49 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.48 Binding ≤ 10μM
RXRB-2-E Retinoid X Receptor Beta (cluster #2 Of 2), Eukaryotic Eukaryotes 15 0.50 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 304 0.41 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.46 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 74 0.45 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.50 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.53 Functional ≤ 10μM
RXRG-2-E Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 58 0.46 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 2 0.55 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 11.58 -54.7 0 2 -1 40 299.434 5 ↓
Lo Low (pH 4.5-6) 5.80 11.01 -5.25 1 2 0 37 300.442 5 ↓

Analogs

44005644
44005644

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Popular Name: panaxynol panaxynol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 4800 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) 5.99 2.36 -5.05 1 1 0 20 244.378 8 ↓

Analogs

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Popular Name: CDDO-Im; Oleana-1,9(11)-dien-28-oic acid imidazolide, 2-cyano-3,12-dioxo- CDDO-Im; Oleana-1,9(11)-dien-28-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 1 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) 5.45 14.73 -21.64 0 6 0 93 541.736 1 ↓
Mid Mid (pH 6-8) 5.45 6.83 -63.4 1 6 1 94 542.744 1 ↓

Analogs

33990517
33990517
33990518
33990518

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Popular Name: Bardoxolone Bardoxolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 14.28 -54.47 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 12.34 -18.86 1 5 0 95 491.672 1 ↓

Analogs

33990518
33990518
38145542
38145542
13834866
13834866

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Popular Name: CDDO CDDO

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 14.97 -76.09 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 13.09 -21.16 1 5 0 95 491.672 1 ↓

Analogs

38145542
38145542
33990517
33990517
13834866
13834866

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Popular Name: CDDO CDDO

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 15.03 -70.39 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 13.29 -20.33 1 5 0 95 491.672 1 ↓

Analogs

33990517
33990517
33990518
33990518

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Popular Name: CDDO CDDO

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-5-E Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50594-7-O Mus Musculus (cluster #7 Of 9), Other Other 1 0.35 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 160 0.26 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 28 0.29 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) 5.14 14.07 -55.99 0 5 -1 98 490.664 1 ↓
Lo Low (pH 4.5-6) 5.14 12.09 -19.71 1 5 0 95 491.672 1 ↓

Parameters Provided:

target.name = Z50594-7-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 'Z50594-7-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=Z50594-7-O&target.type=F10&filter.purchasability=purchasable

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