UCSF

ZINC23625302

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2009 16 Yes

Popular Name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride 3-phenyl-1,2,3,4-tetrahydroisoqu…

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CAS Numbers: 78318-00-0 , 85741-15-7

Download: MOL2 SDF SMILES Flexibase

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) 3.07 7.03 -3.1 1 1 0 12 209.292 1 ↓
Mid Mid (pH 6-8) 3.07 8.39 -42.51 2 1 1 17 210.3 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 254 - 256 Enamine Building Blocks
MP 254...256 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2600 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PCP_HUMAN P42785 Lysosomal Pro-X Carboxypeptidase, Human 3900 0.47 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 2600 0.49 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Intrinsic Pathway

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