UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: distamycin a distamycin a

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 20 0.31 Binding ≤ 10μM
RASH-1-E Transforming Protein P21/H-Ras-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.27 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.22 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5000 0.21 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 9640 0.20 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8400 0.20 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) -1.04 2.11 -51.46 8 13 1 183 482.525 9 ↓

Analogs

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Popular Name: Y134 Y134

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 34 0.31 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) 5.89 10.71 -46.9 3 5 1 65 473.618 5 ↓
Mid Mid (pH 6-8) 5.89 8.34 -11.24 2 5 0 64 472.61 5 ↓

Analogs

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Popular Name: PHTPP PHTPP

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 2222 0.26 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 139 0.32 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) 5.98 9.7 -8.45 1 4 0 50 423.316 4 ↓

Analogs

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Popular Name: 2,3-Diphenylindole 2,3-Diphenylindole

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And 15 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-3-E Estrogen Receptor Alpha (cluster #3 Of 5), Eukaryotic Eukaryotes 6950 0.34 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 171 0.45 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) 5.56 0.99 -5.93 1 1 0 15 269.347 2 ↓

Analogs

38208787
38208787

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Popular Name: DNC007261 DNC007261

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 93 0.41 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 106 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) 4.09 4.34 -10.43 2 4 0 58 334.297 4 ↓

Analogs

15249151
15249151
15249154
15249154
15249201
15249201
15249203
15249203
20915782
20915782

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Popular Name: 2-[4-hydroxy-3-(methyloxy)phenyl]-3-(phenylmethyl)-2,3-dihydroquinazolin-4(1H)-one 2-[4-hydroxy-3-(methyloxy)phenyl…

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.31 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 6200 0.27 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) 2.88 -1.38 -15.33 2 5 0 61 360.413 4 ↓

Analogs

15249151
15249151
15249154
15249154
20915782
20915782
20915789
20915789

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-hydroxy-3-(methyloxy)phenyl]-3-(phenylmethyl)-2,3-dihydroquinazolin-4(1H)-one 2-[4-hydroxy-3-(methyloxy)phenyl…

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.31 Binding ≤ 10μM
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 6200 0.27 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) 2.88 -2.11 -15.18 2 5 0 61 360.413 4 ↓

Analogs

4959592
4959592
4959593
4959593
871833
871833

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Popular Name: G-15 G-15

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR2-3-E Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.47 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 185 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) 4.81 8.89 -4.59 1 3 0 30 370.246 1 ↓

Parameters Provided:

target.name = ESR2-3-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 'ESR2-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=ESR2-3-E&target.type=B10&filter.purchasability=purchasable

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