UCSF

ZINC49938534

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 13th, 2010 26 Yes

Popular Name: (2S)-2-amino-1-[(1R)-6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1 (2S)-2-amino-1-[(1R)-6-chloro-1-…

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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) 2.63 4.79 -50.07 5 5 1 84 370.86 2 ↓
Hi High (pH 8-9.5) 2.63 4.46 -9.51 4 5 0 82 369.852 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIF11-1-E Kinesin-like Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 483 0.34 Binding ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5650 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 483 0.34 Binding ≤ 1μM
KIF11_HUMAN P52732 Kinesin-like Protein 1, Human 483 0.34 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5650 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Kinesins
MHC class II antigen presentation

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