UCSF

ZINC27301498

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 14th, 2009 35 No

Popular Name: 2-(2,4-dichlorophenyl)-N-[(3R)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl]ace 2-(2,4-dichlorophenyl)-N-[(3R)-2…

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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) 5.18 11.22 -21.01 1 5 0 62 520.338 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCND3-1-E Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.32 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.22 Functional ≤ 10μM
KCNQ1-1-E Voltage-gated Potassium Channel Subunit Kv7.1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 2400 0.22 Functional ≤ 10μM
KCND3_HUMAN Q9UK17 Voltage-gated Potassium Channel Subunit Kv4.3, Human 9 0.32 Functional ≤ 10μM
KCNQ1_CAVPO O70344 Voltage-gated Potassium Channel Subunit Kv7.1, Guinea Pig 9 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )