UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: UNC0321 (trifluoroacetate salt) UNC0321 (trifluoroacetate salt)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT1-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.29 Binding ≤ 10μM
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.19 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) 2.60 15.88 -224.46 5 10 4 83 519.735 11 ↓
Hi High (pH 8-9.5) 2.60 13.89 -134.6 4 10 3 82 518.727 11 ↓
Hi High (pH 8-9.5) 2.60 15.62 -138.76 4 10 3 82 518.727 11 ↓

Analogs

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Popular Name: N-(1-cyclohexyl-4-piperidyl)-2-(4-isopropyl-1,4-diazepan-1-yl)-6-methoxy-7-[3-(1-piperidyl)propoxy]q N-(1-cyclohexyl-4-piperidyl)-2-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT1-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.24 Binding ≤ 10μM
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 86 0.22 Binding ≤ 10μM
Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 7200 0.16 Functional ≤ 10μM
Z80390-10-O PC-3 (Prostate Carcinoma Cells) (cluster #10 Of 10), Other Other 2800 0.17 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 8700 0.16 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 3300 0.17 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) 6.47 22.13 -238.64 5 9 4 74 625.947 11 ↓
Hi High (pH 8-9.5) 6.47 20.46 -144.01 4 9 3 73 624.939 11 ↓
Hi High (pH 8-9.5) 6.47 21.84 -143.38 4 9 3 73 624.939 11 ↓

Analogs

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Popular Name: BIX-01294 BIX-01294

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And 6 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT1-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.24 Binding ≤ 10μM
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.25 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) 4.08 16.82 -169.39 4 8 3 70 493.676 7 ↓
Hi High (pH 8-9.5) 4.08 16.53 -98.4 3 8 2 68 492.668 7 ↓
Hi High (pH 8-9.5) 4.08 14.81 -88.22 3 8 2 68 492.668 7 ↓

Analogs

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Popular Name: UNC0224 UNC0224

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EHMT1-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 58 0.29 Binding ≤ 10μM
EHMT2-1-E Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.29 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) 2.98 16.26 -229.92 5 9 4 74 489.709 9 ↓
Hi High (pH 8-9.5) 2.98 16.01 -141.56 4 9 3 73 488.701 9 ↓
Hi High (pH 8-9.5) 2.98 14.27 -139.08 4 9 3 73 488.701 9 ↓

Parameters Provided:

target.name = EHMT1-1-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 'EHMT1-1-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=EHMT1-1-E&target.type=B10&filter.purchasability=purchasable

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