UCSF

ZINC00402771

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2004 21 Yes

Popular Name: ML-9 ML-9

Find On: PubMed — Wikipedia — Google

CAS Number: 105637-50-1

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) 2.61 5.69 -55.11 2 4 1 54 325.841 2 ↓
Hi High (pH 8-9.5) 2.61 4.53 -11.97 1 4 0 49 324.833 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MYLK-1-E Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.36 Binding ≤ 10μM
Z50425-2-O Plasmodium Falciparum (cluster #2 Of 22), Other Other 3981 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MYLK_HUMAN Q15746 Myosin Light Chain Kinase, Smooth Muscle, Human 3800 0.36 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 1258.92541 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Smooth Muscle Contraction

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

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