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Related entries of code: 3ndm
Entries with 90% protein sequence similarity cutoff in PDBbind
PDB CodeCheck DatabaseProtein Sequence Similarity
2esmRCSB PDB    PDBbind415aa, >2ESM_1|Chains... at 98%
2etkRCSB PDB    PDBbind415aa, >2ETK_1|Chains... at 98%
2etrRCSB PDB    PDBbind415aa, >2ETR_1|Chains... at 98%
3d9vRCSB PDB    PDBbind415aa, >3D9V_1|Chains... at 98%
3nczRCSB PDB    PDBbind415aa, >3NCZ_1|Chains... at 98%
3tv7RCSB PDB    PDBbind410aa, >3TV7_1|Chains... at 100%
3twjRCSB PDB    PDBbind410aa, >3TWJ_1|Chains... at 100%
3v8sRCSB PDB    PDBbind410aa, >3V8S_1|Chains... at 100%
4w7pRCSB PDB    PDBbind411aa, >4W7P_1|Chains... at 98%
4yvcRCSB PDB    PDBbind415aa, >4YVC_1|Chains... at 98%
4yveRCSB PDB    PDBbind415aa, >4YVE_1|Chains... at 98%
5bmlRCSB PDB    PDBbind415aa, >5BML_1|Chains... at 98%
5hvuRCSB PDB    PDBbind415aa, >5HVU_1|Chains... at 98%
5kksRCSB PDB    PDBbind415aa, >5KKS_1|Chains... at 98%
5kktRCSB PDB    PDBbind415aa, >5KKT_1|Chains... at 98%
5uzjRCSB PDB    PDBbind415aa, >5UZJ_1|Chains... at 98%
6e9wRCSB PDB    PDBbind443aa, >6E9W_1|Chains... *
Complexes with the same small molecule ligand
PDB CodeCheck DatabaseLigand Name
No complexes with the same small molecule ligand are found!
Entry Information
PDB ID3ndm
Complex TypeProtein-Ligand
PDBbind Subsetgeneral set
Protein NameRho-Associated Protein Kinase (ROCK1)
Ligand Name3ND
EC.Number E.C.2.7.1.37
Resolution 3.3(Å)
Affinity (Kd/Ki/IC50)IC50=11nM
Release Year2010
Protein/NA SequenceCheck fasta file
Primary Reference (2010) Bioorg.Med.Chem.Lett. Vol. 20: pp. 3746-3749
Ligand Properties
Formula C20H18Cl2N3O2
Molecular Weight 403.282
Exact Mass 402.078
No. of atoms 45
No. of bonds 48
Polar Surface Area 75.14
LOGP Value 2.41      (Computed with XLOGP3)
3.75      (Computed with Open Babel)
Drug likeness No. of Hydrogen Bond Donors: 2
No. of Hydrogen Bond Acceptors: 2
No. of Rotatable Bonds: 4
No. of Nitrogen and Oxygen Atoms: 5
No. of Rings: 4
Canonical SMILES
InChI String

Links to External Databases
RCSB PDBThe mother database
PDBsumEnhanced annotations on PDB entries
PubchemComprehensive collection of chemical and biological data
UniProtKB ACUniProt accession number (AC): Q13464  
Entrez Gene IDNCBI Entrez Gene ID: 6093  
ASDInformation of known allosteric effects of PDB entries
 
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