UCSF

ZINC35328520

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2009 36 Yes

Popular Name: Methyl (2-((R)-(3-chlorophenyl)((R)-1-(((S)-2-(methylamino)-3-((R)-tetrahydro-2H-pyran-3-yl)propyl)carbamoyl)piperidin-3-yl)methoxy)ethyl)carbamate Methyl (2-((R)-(3-chlorophenyl)(…

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CAS Numbers: 942142-51-0 , [942142-51-0]

Other Names:

MFCD11977764

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) 3.97 7.53 -55.45 4 9 1 106 526.098 12 ↓
Ref Reference (pH 7) 2.68 2.53 -111.89 5 9 2 114 527.106 13 ↓
Hi High (pH 8-9.5) 2.68 1.31 -36.19 4 9 1 110 526.098 13 ↓
Lo Low (pH 4.5-6) 2.68 4.41 -177.95 6 9 3 116 528.114 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RENI-1-E Renin (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RENI_HUMAN P00797 Renin, Human 10 0.31 Binding ≤ 1μM
RENI_HUMAN P00797 Renin, Human 10 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

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

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