UCSF

ZINC56828553

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 39 No

Popular Name: 1-[2-[(3R)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-methyl-phenyl]-N,N-dibutyl-4-ch 1-[2-[(3R)-3-(aminomethyl)-3,4-d…

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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) 4.75 14.86 -53.37 3 7 1 86 551.155 10 ↓
Hi High (pH 8-9.5) 4.75 14.93 -14.47 2 7 0 84 550.147 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 42 0.26 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 42 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome

Rings

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

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