UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(4-dimethylaminophenyl)ethyl]-4-phenyl-benzamide N-[2-(4-dimethylaminophenyl)ethy…

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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) 4.83 11.16 -13.43 1 3 0 32 344.458 6 ↓

Analogs

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Popular Name: N-[(1R)-2-amino-1-benzyl-2-oxo-ethyl]-3-hydroxy-4-(3-hydroxyphenyl)benzamide N-[(1R)-2-amino-1-benzyl-2-oxo-e…

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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) 3.22 2.76 -19.19 5 6 0 113 376.412 6 ↓

Analogs

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Popular Name: DNC005914 DNC005914

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.31 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 550 0.30 Binding ≤ 10μM
CATS-2-E Cathepsin S (cluster #2 Of 2), Eukaryotic Eukaryotes 240 0.32 Binding ≤ 10μM
PAPA1-1-E Papain (cluster #1 Of 2), Eukaryotic Eukaryotes 16 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATK_HUMAN P43235 Cathepsin K, Human 300 0.31 Binding ≤ 1μM
CATL1_BOVIN P25975 Cathepsin L, Bovin 550 0.30 Binding ≤ 1μM
CATS_HUMAN P25774 Cathepsin S, Human 240 0.32 Binding ≤ 1μM
PAPA1_CARPA P00784 Papain, Carpa 16 0.38 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 300 0.31 Binding ≤ 10μM
CATL1_BOVIN P25975 Cathepsin L, Bovin 550 0.30 Binding ≤ 10μM
CATS_HUMAN P25774 Cathepsin S, Human 240 0.32 Binding ≤ 10μM
PAPA1_CARPA P00784 Papain, Carpa 16 0.38 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) 3.61 10.12 -17.28 2 5 0 82 383.451 7 ↓

Analogs

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Popular Name: (2R)-3-phenyl-2-[(4-phenylbenzoyl)amino]propanoic (2R)-3-phenyl-2-[(4-phenylbenzoy…

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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) 2.51 11.02 -58.09 1 4 -1 69 344.39 6 ↓

Analogs

14564100
14564100

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Popular Name: phenylalanine, N-([1,1'-biphenyl]-4-ylcarbonyl)-, ethyl ester phenylalanine, N-([1,1'-biphenyl…

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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) 4.96 12.95 -13.51 1 4 0 55 373.452 8 ↓

Analogs

14564098
14564098

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Popular Name: phenylalanine, N-([1,1'-biphenyl]-4-ylcarbonyl)-, ethyl ester phenylalanine, N-([1,1'-biphenyl…

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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) 4.96 12.95 -13.48 1 4 0 55 373.452 8 ↓

Analogs

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Popular Name: N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-phenyl-benzamide N-[(2R)-2-(2-chlorophenyl)-2-(di…

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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) 5.17 12.61 -48.12 2 3 1 34 379.911 6 ↓
Hi High (pH 8-9.5) 5.17 10.41 -9.56 1 3 0 32 378.903 6 ↓

Analogs

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Popular Name: N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-phenyl-benzamide N-[(2S)-2-(2-chlorophenyl)-2-(di…

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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) 5.17 12.68 -46.44 2 3 1 34 379.911 6 ↓
Hi High (pH 8-9.5) 5.17 9.56 -8.2 1 3 0 32 378.903 6 ↓

Parameters Provided:

ring.id = 129887
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 = 129887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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