UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36144381
36144381
36144383
36144383
36144386
36144386
26395893
26395893

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-N-[(1R,2S)-1-benzyl-4-(butylamino)-2-hydroxy-4-oxo-butyl]-3-methyl-2-[[2-(2-naphthyl)acetyl] (2R,3S)-N-[(1R,2S)-1-benzyl-4-(b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.23 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 1μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 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) 5.09 11.31 -17.07 4 7 0 108 545.724 15 ↓

Analogs

36144383
36144383
36144386
36144386
26395893
26395893

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-N-[(1R,2R)-1-benzyl-4-(butylamino)-2-hydroxy-4-oxo-butyl]-3-methyl-2-[[2-(2-naphthyl)acetyl] (2R,3S)-N-[(1R,2R)-1-benzyl-4-(b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.23 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 1μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 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) 5.09 12.02 -16.76 4 7 0 108 545.724 15 ↓

Analogs

36144386
36144386
26395893
26395893

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-N-[(1S,2S)-1-benzyl-4-(butylamino)-2-hydroxy-4-oxo-butyl]-3-methyl-2-[[2-(2-naphthyl)acetyl] (2R,3S)-N-[(1S,2S)-1-benzyl-4-(b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.23 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 1μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 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) 5.09 12.1 -16.04 4 7 0 108 545.724 15 ↓

Analogs

26395893
26395893

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-N-[(1S,2R)-1-benzyl-4-(butylamino)-2-hydroxy-4-oxo-butyl]-3-methyl-2-[[2-(2-naphthyl)acetyl] (2R,3S)-N-[(1S,2R)-1-benzyl-4-(b…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.23 Binding ≤ 10μM
PLM2-1-E Plasmepsin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 1μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 320 0.23 Binding ≤ 10μM
PLM2_PLAFA P46925 Plasmepsin 2, Plafa 50 0.26 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) 5.09 11.73 -19.12 4 7 0 108 545.724 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]butanamide (2S)-N-[(2R)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.23 12.19 -46.33 3 5 1 63 432.588 9 ↓
Mid Mid (pH 6-8) 4.23 9.54 -10.01 2 5 0 61 431.58 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-(dimethylamino)-2-phenyl-ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]butanamide (2R)-N-[(2R)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.23 12.4 -47.97 3 5 1 63 432.588 9 ↓
Mid Mid (pH 6-8) 4.23 9.72 -10.36 2 5 0 61 431.58 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]butanamide (2S)-N-[(2S)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.23 12.49 -47.74 3 5 1 63 432.588 9 ↓
Mid Mid (pH 6-8) 4.23 9.5 -10.34 2 5 0 61 431.58 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-(dimethylamino)-2-phenyl-ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]butanamide (2R)-N-[(2S)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.23 12.2 -46.16 3 5 1 63 432.588 9 ↓
Mid Mid (pH 6-8) 4.23 9.76 -10.58 2 5 0 61 431.58 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]but (2S)-N-[(2R)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.27 11.49 -47.74 3 6 1 72 462.614 10 ↓
Mid Mid (pH 6-8) 4.27 8.86 -12.06 2 6 0 71 461.606 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]but (2R)-N-[(2R)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.27 11.69 -49.3 3 6 1 72 462.614 10 ↓
Mid Mid (pH 6-8) 4.27 8.95 -11.78 2 6 0 71 461.606 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]but (2S)-N-[(2S)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.27 11.8 -49.06 3 6 1 72 462.614 10 ↓
Mid Mid (pH 6-8) 4.27 8.69 -11.4 2 6 0 71 461.606 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-methyl-2-[[2-(2-naphthyl)acetyl]amino]but (2R)-N-[(2S)-2-(dimethylamino)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.27 11.5 -47.56 3 6 1 72 462.614 10 ↓
Mid Mid (pH 6-8) 4.27 9.04 -10.97 2 6 0 71 461.606 10 ↓

Parameters Provided:

ring.id = 69031
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 = 69031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=69031&filter.purchasability=annotated

Embed Link to Results