UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-[(2R)-2-(1-methylbenzimidazol-2-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2S)-1-[(2R)-2-(1-methylbenzimid…

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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) 2.71 8.87 -18.72 0 4 0 38 317.458 3 ↓
Lo Low (pH 4.5-6) 2.71 9.47 -26.02 1 4 1 39 318.466 3 ↓

Analogs

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Popular Name: (2R)-1-[(2R)-2-(1-methylbenzimidazol-2-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2R)-1-[(2R)-2-(1-methylbenzimid…

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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) 2.71 8.85 -17.82 0 4 0 38 317.458 3 ↓
Lo Low (pH 4.5-6) 2.71 9.47 -26.11 1 4 1 39 318.466 3 ↓

Analogs

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Popular Name: (2S)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2S)-1-[(2S)-2-(1-methylbenzimid…

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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) 2.71 8.81 -17.36 0 4 0 38 317.458 3 ↓
Lo Low (pH 4.5-6) 2.71 9.27 -26.1 1 4 1 39 318.466 3 ↓

Analogs

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Popular Name: (2R)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)-1-piperidyl]-2-methylsulfanyl-propan-1-one (2R)-1-[(2S)-2-(1-methylbenzimid…

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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) 2.71 9.03 -18.61 0 4 0 38 317.458 3 ↓
Lo Low (pH 4.5-6) 2.71 9.37 -26.01 1 4 1 39 318.466 3 ↓

Analogs

40972426
40972426
40972430
40972430
40422312
40422312

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Popular Name: 2-[(2R)-2-methyl-2-piperidyl]-1H-benzimidazole-4-carboxamide 2-[(2R)-2-methyl-2-piperidyl]-1H…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 2 0.64 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 2 0.64 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) 1.40 2.06 -37.78 5 5 1 88 259.333 2 ↓

Analogs

40972430
40972430
40972425
40972425

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Popular Name: 2-[(2S)-2-methyl-2-piperidyl]-1H-benzimidazole-4-carboxamide 2-[(2S)-2-methyl-2-piperidyl]-1H…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 2 0.64 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 2 0.64 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) 1.40 2.07 -37.75 5 5 1 88 259.333 2 ↓

Analogs

40972425
40972425

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Popular Name: 2-[(2S)-2-piperidyl]-1H-benzimidazole-4-carboxamide 2-[(2S)-2-piperidyl]-1H-benzimid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 25 0.59 Binding ≤ 10μM
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 41 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 14 0.61 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 14 0.61 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) 0.96 1.82 -41.37 5 5 1 88 245.306 2 ↓

Analogs

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Popular Name: 1-[(2R)-2-(1-methylbenzimidazol-2-yl)-1-piperidyl]ethanone 1-[(2R)-2-(1-methylbenzimidazol-…

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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) 1.86 7.19 -16.6 0 4 0 38 257.337 1 ↓
Mid Mid (pH 6-8) 1.86 7.79 -24.35 1 4 1 39 258.345 1 ↓

Analogs

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Popular Name: 1-[(2S)-2-(1-methylbenzimidazol-2-yl)-1-piperidyl]ethanone 1-[(2S)-2-(1-methylbenzimidazol-…

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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) 1.86 7.13 -16.07 0 4 0 38 257.337 1 ↓
Mid Mid (pH 6-8) 1.86 7.61 -24.31 1 4 1 39 258.345 1 ↓

Analogs

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Popular Name: 6-methyl-2-[(2S)-2-piperidyl]-1H-benzimidazole 6-methyl-2-[(2S)-2-piperidyl]-1H…

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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) 2.61 5.58 -37.25 3 3 1 45 216.308 1 ↓

Analogs

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Popular Name: 6-methyl-2-[(2R)-2-piperidyl]-1H-benzimidazole 6-methyl-2-[(2R)-2-piperidyl]-1H…

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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) 2.61 5.58 -37.24 3 3 1 45 216.308 1 ↓

Analogs

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Popular Name: 1-tert-butyl-2-[(2S)-2-piperidyl]benzimidazole 1-tert-butyl-2-[(2S)-2-piperidyl…

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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) 3.44 7.5 -36.74 2 3 1 34 258.389 2 ↓
Hi High (pH 8-9.5) 3.44 6.2 -8.83 1 3 0 30 257.381 2 ↓
Lo Low (pH 4.5-6) 3.44 8.18 -97.06 3 3 2 36 259.397 2 ↓

Analogs

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Popular Name: 1-tert-butyl-2-[(2R)-2-piperidyl]benzimidazole 1-tert-butyl-2-[(2R)-2-piperidyl…

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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) 3.44 7.53 -36.72 2 3 1 34 258.389 2 ↓
Hi High (pH 8-9.5) 3.44 6.29 -7.96 1 3 0 30 257.381 2 ↓
Lo Low (pH 4.5-6) 3.44 8.02 -95.99 3 3 2 36 259.397 2 ↓

Parameters Provided:

ring.id = 438894
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 438894 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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