UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-amino-3-(4-methylbenzyl)benzimidazol-3-ium-1-yl]-1-(3,5-ditert-butyl-4-hydroxy-phenyl)ethanone 2-[2-amino-3-(4-methylbenzyl)ben…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.29 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 575 0.24 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) 3.87 18.83 -36.76 3 5 1 72 484.664 7 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propan (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.17 Binding ≤ 10μM
PAR1-2-E Proteinase Activated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 280 0.17 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 800 0.16 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) -1.96 -5.09 -98.07 18 19 2 343 749.915 25 ↓
Mid Mid (pH 6-8) -2.09 -3.8 -58.3 17 19 1 344 748.907 24 ↓
Mid Mid (pH 6-8) -1.96 -5.48 -61.09 17 19 1 342 748.907 25 ↓

Analogs

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Popular Name: SCH-530348 SCH-530348

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 47 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) 6.78 1.24 -15.79 1 6 0 77 492.591 6 ↓
Ref Reference (pH 7) 4.39 9.86 -15.49 1 6 0 81 492.591 6 ↓
Mid Mid (pH 6-8) 4.39 11.7 -49.21 2 6 1 83 493.599 6 ↓

Analogs

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Popular Name: SCH 79797 dihydrochloride SCH 79797 dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.36 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 3000 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) 5.46 13.73 -25.06 4 5 1 70 372.496 5 ↓
Mid Mid (pH 6-8) 5.46 13.43 -11.84 3 5 0 69 371.488 5 ↓

Analogs

40148850
40148850

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Popular Name: 1-(3,5-ditert-butyl-4-hydroxy-phenyl)-2-[2-imino-3-(2-morpholinoethyl)benzimidazol-1-yl]ethanone 1-(3,5-ditert-butyl-4-hydroxy-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 98 0.27 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2000 0.22 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) 1.70 13.4 -35.02 3 7 1 85 493.672 8 ↓
Mid Mid (pH 6-8) 1.70 15.67 -102.14 4 7 2 86 494.68 8 ↓

Analogs

2072733
2072733
4982321
4982321

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Popular Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)ethanone 1-(3,5-ditert-butyl-4-hydroxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 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) 1.83 14 -32.52 3 5 1 72 394.539 5 ↓

Analogs

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Popular Name: 2-(3-butyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone 2-(3-butyl-2-imino-2,3-dihydro-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 359 0.28 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 825 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) 3.27 16.45 -32.19 3 5 1 72 436.62 8 ↓

Analogs

40148803
40148803
40148804
40148804
40148846
40148846
40151047
40151047

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Popular Name: 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-{2-imino-3-[2-(1-piperidinyl)ethyl]-2,3-dihydro-1H-benzimidazol-1-yl}ethanone 1-(3,5-ditert-butyl-4-hydroxyphe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2866 0.22 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 18.08 -98.68 4 6 2 77 492.708 8 ↓
Hi High (pH 8-9.5) 2.77 15.88 -32.56 3 6 1 75 491.7 8 ↓

Analogs

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Popular Name: Sch-328725 Sch-328725

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.29 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 600 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) 3.42 17.93 -34.8 3 5 1 72 470.637 7 ↓

Analogs

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Popular Name: 1-Piperidinepropanamine, beta-methyl-N-(3-phenyl-5-isoxazolyl)-N-(phenylmethyl)-, (E)-2-butenedioate (1:1); LS-115971; beta-Methyl-N-(3-phenyl-5-isoxazolyl)-N-(phenylmethyl)-1-piperidinepropanamine fumarate 1-Piperidinepropanamine, beta-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 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) 4.93 2.54 -43.28 1 4 1 33 376.524 8 ↓

Analogs

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Popular Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-phenyl-propanoyl]amino]-N-[(1S)-1-[[(1S) (2S)-2-[[(2S)-2-[[(2S)-2-amino-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-2-E Proteinase Activated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.19 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) -1.28 -1.02 -90.63 15 15 2 271 635.811 21 ↓
Mid Mid (pH 6-8) -1.41 -1.99 -59.4 14 15 1 272 634.803 20 ↓
Mid Mid (pH 6-8) -1.28 -1.97 -53.2 14 15 1 269 634.803 21 ↓

Parameters Provided:

annotation.name = PAR1_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PAR1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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