UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159762
36159762
36159766
36159766
36159769
36159769

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-4-[(4-bromophenyl)methylcarbamoylamino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butanamide (2R,3R)-4-[(4-bromophenyl)methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 362 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 Binding ≤ 1μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 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) 5.08 12.44 -13.71 2 6 0 74 551.529 10 ↓
Lo Low (pH 4.5-6) 5.08 12.79 -46.93 3 6 1 76 552.537 10 ↓

Analogs

36159766
36159766
36159769
36159769
36159758
36159758

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-4-[(4-bromophenyl)methylcarbamoylamino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butanamide (2S,3R)-4-[(4-bromophenyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 362 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 Binding ≤ 1μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 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) 5.08 12.3 -12.61 2 6 0 74 551.529 10 ↓
Lo Low (pH 4.5-6) 5.08 12.83 -46.23 3 6 1 76 552.537 10 ↓

Analogs

36159769
36159769
36159758
36159758

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-4-[(4-bromophenyl)methylcarbamoylamino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butanamide (2R,3S)-4-[(4-bromophenyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 362 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 Binding ≤ 1μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 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) 5.08 12.39 -12.66 2 6 0 74 551.529 10 ↓
Lo Low (pH 4.5-6) 5.08 12.74 -46.08 3 6 1 76 552.537 10 ↓

Analogs

36159758
36159758

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-4-[(4-bromophenyl)methylcarbamoylamino]-N,N-diisopropyl-3-phenyl-2-(3-pyridyl)butanamide (2S,3S)-4-[(4-bromophenyl)methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 362 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 Binding ≤ 1μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 362 0.25 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) 5.08 12.34 -13.72 2 6 0 74 551.529 10 ↓
Lo Low (pH 4.5-6) 5.08 12.9 -46.95 3 6 1 76 552.537 10 ↓

Parameters Provided:

ring.id = 77519
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 = 77519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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