UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BEXAROTENE BEXAROTENE

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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 5453 0.28 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 5353 0.28 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3206 0.30 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.41 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.44 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 282 0.35 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 648 0.33 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 52 0.39 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.41 Functional ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 25 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) 6.81 14.56 -49.33 0 2 -1 40 347.478 3 ↓

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

38238455
38238455
38238456
38238456

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Popular Name: Tazarotene Tazarotene

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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 63 0.40 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.41 Binding ≤ 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) 4.05 12.41 -7.52 0 3 0 39 351.471 3 ↓

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

34648278
34648278

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Popular Name: 6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-nicotinic acid 6-[1-(3,5,5,8,8-Pentamethyl-5,6,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.36 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2745 0.29 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 9901 0.26 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 9901 0.26 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.36 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.40 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.40 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 38 0.38 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Functional ≤ 10μM
Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 17 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) 5.37 2.81 -46.66 0 3 -1 53 362.493 3 ↓

Analogs

36766880
36766880

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4,6-Octatrienoicacid,7- -3-methyl-, - 2,4,6-Octatrienoicacid,7- -3-met…

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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 740 0.37 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 72 0.43 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.45 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.34 Binding ≤ 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) 4.64 2.54 -54.02 0 3 -1 49 311.401 4 ↓

Analogs

1546405
1546405
36444293
36444293

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Popular Name: AGN193109 AGN193109

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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 2 0.41 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.35 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.36 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 3 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) 6.76 3.89 -50.82 0 2 -1 40 391.49 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: c1cc(ccc1/C=C/C(=O)O)c2ccc(c(c2)C34CC5CC(C3)CC(C5)C4)O c1cc(ccc1/C=C/C(=O)O)c2ccc(c(c2)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
D3ZWV0-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
Q499N1-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.33 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.33 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.33 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.35 Binding ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 100 0.35 Functional ≤ 10μM
Z80140-1-O GBM (cluster #1 Of 1), Other Other 180 0.34 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 150 0.34 Functional ≤ 10μM
Z80250-1-O Me665/2/21 (cluster #1 Of 1), Other Other 250 0.33 Functional ≤ 10μM
Z80306-1-O NB-4 (Promyelocytic Leukemia Cells) (cluster #1 Of 1), Other Other 82 0.35 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 210 0.33 Functional ≤ 10μM
Z80449-1-O SAOS-2 (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 250 0.33 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 260 0.33 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 250 0.33 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 320 0.32 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 190 0.34 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 100 0.35 Functional ≤ 10μM
Z81065-3-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 230 0.33 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 120 0.35 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) 6.53 0.19 -51.44 1 3 -1 60 373.472 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: EC23 EC23

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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 1 0.50 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 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) 5.91 14.38 -47.31 0 2 -1 40 331.435 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-101430 LS-101430

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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 9530 0.27 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 340 0.35 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.36 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
RXRG-1-E Retinoid X Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.45 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.43 Functional ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.44 Functional ≤ 10μM
RXRB-1-E Retinoid X Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
RXRG-2-E Retinoid X Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 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) 6.43 3.87 -52.68 0 2 -1 40 351.51 4 ↓

Analogs

39897742
39897742
39897743
39897743

Draw Identity 99% 90% 80% 70%

Popular Name: AM580 AM580

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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 41 0.40 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 3824 0.29 Binding ≤ 10μM
RARA-1-E Retinoic Acid Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.45 Functional ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.43 Functional ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 1), Eukaryotic Eukaryotes 19 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) 5.37 11.22 -54.56 1 4 -1 69 350.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rosiglitazone Rosiglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 832 0.34 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.30 Binding ≤ 10μM
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 3620 0.30 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.44 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 325 0.36 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 4100 0.30 Functional ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 76 0.40 Functional ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 210 0.37 Functional ≤ 10μM
Z80106-1-O COS-1 (Kidney Cells) (cluster #1 Of 1), Other Other 23 0.43 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 220 0.37 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 30 0.42 Functional ≤ 10μM
Z81117-1-O Keratinocytes (Keratinocytes) (cluster #1 Of 2), Other Other 8000 0.29 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 5000 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) 2.35 7.4 -33.54 2 6 1 73 358.443 7 ↓
Mid Mid (pH 6-8) 2.35 7.28 -11.07 1 6 0 72 357.435 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rosiglitazone Rosiglitazone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AOFB-2-E Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic Eukaryotes 832 0.34 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4100 0.30 Binding ≤ 10μM
PPARD-2-E Peroxisome Proliferator-activated Receptor Delta (cluster #2 Of 2), Eukaryotic Eukaryotes 3620 0.30 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.44 Binding ≤ 10μM
PPARG-1-E Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.41 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 325 0.36 Binding ≤ 10μM
PPARA-1-E Peroxisome Proliferator-activated Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 4100 0.30 Functional ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 76 0.40 Functional ≤ 10μM
Z80106-1-O COS-1 (Kidney Cells) (cluster #1 Of 1), Other Other 23 0.43 Functional ≤ 10μM
Z80169-1-O Huh-7 (Hepatocellular Carcinoma) (cluster #1 Of 1), Other Other 220 0.37 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 30 0.42 Functional ≤ 10μM
Z81117-1-O Keratinocytes (Keratinocytes) (cluster #1 Of 2), Other Other 8000 0.29 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 5000 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) 2.35 7.4 -33.23 2 6 1 73 358.443 7 ↓
Mid Mid (pH 6-8) 2.35 7.28 -11.54 1 6 0 72 357.435 7 ↓

Analogs

4475360
4475360

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K68246049-001-01-4 BRD-K68246049-001-01-4

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Vendors

Activity (Go SEA)

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 72 0.38 Binding ≤ 10μM
RARB-1-E Retinoic Acid Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.45 Binding ≤ 10μM
RARG-1-E Retinoic Acid Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.33 Binding ≤ 10μM
RXRA-1-E Retinoid X Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.30 Binding ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 10000 0.27 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 3.68 -53.77 0 2 -1 40 347.478 3 ↓

Parameters Provided:

target.name = RARG-1-E
target.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 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 'RARG-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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