UCSF

ZINC64527459

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 45 No

Popular Name: N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin- N-benzyl-2-[(4S)-4-(1H-indol-3-y…

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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) 5.75 18.94 -29.57 1 8 0 87 594.719 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.23 Binding ≤ 10μM
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 315 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 12.2 0.25 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 31.7 0.23 Binding ≤ 1μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 31.7 0.23 Binding ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 12.2 0.25 Binding ≤ 10μM
CCKAR_HUMAN P32238 Cholecystokinin A Receptor, Human 315 0.20 Functional ≤ 10μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 445.8 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

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

No pre-computed analogs available. Try a structural similarity search.