UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ethyl 6-[4-(anilinocarbonyl)piperazino]-5-cyano-2-(trifluoromethyl)nicotinate ethyl 6-[4-(anilinocarbonyl)pipe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 680 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) 3.58 9.68 -15.61 1 8 0 99 447.417 6 ↓

Analogs

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Popular Name: ethyl 6-{4-[(4-chloroanilino)carbonyl]piperazino}-5-cyano-2-(trifluoromethyl)nicotinate ethyl 6-{4-[(4-chloroanilino)car…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 310 0.28 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) 4.25 10.2 -15.38 1 8 0 99 481.862 6 ↓

Analogs

4044209
4044209
4824612
4824612
4824619
4824619
31308800
31308800
31351672
31351672

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Popular Name: ACID BLUE 25 ACID BLUE 25

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And 8 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 9830 0.25 Binding ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5610 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) 1.97 4.62 -46.56 3 7 -1 129 393.4 3 ↓

Analogs

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Popular Name: BRD-K79366068-236-01-5 BRD-K79366068-236-01-5

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 4810 0.26 Binding ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 7350 0.25 Binding ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5310 0.25 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) 2.65 5.16 -43.59 3 7 -1 129 427.845 3 ↓

Analogs

31351672
31351672
31476925
31476925

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Popular Name: 1-Amino-4-(3-amino-4-sulphoanilino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid 1-Amino-4-(3-amino-4-sulphoanili…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.24 Binding ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.25 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) -1.63 -1.09 -103.7 5 11 -2 213 487.471 4 ↓

Analogs

31850058
31850058
31850080
31850080
31850146
31850146
31850157
31850157
31850175
31850175

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Popular Name: 1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-methyl-butan-1-one 1-[4-(6-ethylthieno[2,3-d]pyrimi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 2100 0.35 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) 3.18 8.68 -10.62 0 5 0 49 332.473 4 ↓

Analogs

31849825
31849825
31849953
31849953
31849955
31849955
31850038
31850038
31850040
31850040

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Popular Name: [4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazino]-phenyl-methanone [4-(6-ethylthieno[2,3-d]pyrimidi…

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.30 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) 2.77 -3.02 -12.48 0 5 0 49 352.463 3 ↓

Analogs

31849843
31849843
31850052
31850052
31850068
31850068
31850280
31850280

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Popular Name: CCc1cc2c(ncnc2s1)N3CCN(CC3)C(=O)Cc4ccccc4 CCc1cc2c(ncnc2s1)N3CCN(CC3)C(=O)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.33 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) 3.33 -2.68 -12.59 0 5 0 49 366.49 4 ↓

Parameters Provided:

target.name = P2Y12-1-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 'P2Y12-1-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=P2Y12-1-E&target.type=B10&filter.purchasability=purchasable

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