UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S)-3-[3-(trans-2-AMinocyclopropyl)phenoxy]-1-(benzylcarbaMoyl)propyl]benzaMide Hydrochloride N-[(1S)-3-[3-(trans-2-AMinocyclo…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 0.24 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) 3.04 10.08 -59.05 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.79 -19.76 4 6 0 93 443.547 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[3-(trans-2-AMinocyclopropyl)phenoxy]-1-(benzylcarbaMoyl)propyl]benzaMideHydrochloride N-[(1S)-3-[3-(trans-2-AMinocyclo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 0.24 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) 3.04 9.92 -59.39 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.59 -20.43 4 6 0 93 443.547 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[3-(trans-2-Aminocyclopropyl)phenoxy]-1-(benzylcarbamoyl)propyl]benzamide Hydrochloride N-[(1S)-3-[3-(trans-2-Aminocyclo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 0.24 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) 3.04 9.92 -60.61 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.6 -21.23 4 6 0 93 443.547 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[3-(trans-2-Aminocyclopropyl)phenoxy]-1-(benzylcarbamoyl)propyl]benzamide Hydrochloride N-[(1S)-3-[3-(trans-2-Aminocyclo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KDM1A-1-E Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KDM1A_HUMAN O60341 Lysine-specific Histone Demethylase 1, Human 2000 0.24 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) 3.04 10.08 -56.95 5 6 1 95 444.555 10 ↓
Hi High (pH 8-9.5) 3.04 9.78 -21.4 4 6 0 93 443.547 10 ↓

Parameters Provided:

ring.id = 347234
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 = 347234 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=347234&filter.purchasability=annotated

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