UCSF

ZINC13676340

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 35 No

Popular Name: N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]phenyl]benza N-[1-(cyanomethylcarbamoyl)cyclo…

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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) 4.05 12.01 -50.93 3 7 1 90 474.629 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100750-1-O Osteoclasts (cluster #1 Of 1), Other Other 33 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100750 Z100750 Osteoclasts 33 0.30 Functional ≤ 10μM

Rings

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

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