UCSF

ZINC49067731

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 33 Yes

Popular Name: 5-(5-methoxy-4-oxo-spiro[chromane-2,4'-piperidine]-1'-carbonyl)-N-methyl-1H-indole-2-carboxamide 5-(5-methoxy-4-oxo-spiro[chroman…

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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) 2.29 7.7 -20.81 2 8 0 101 447.491 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACACA-1-E Acetyl-CoA Carboxylase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.31 Binding ≤ 10μM
ACACB-1-E Acetyl-CoA Carboxylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 43 0.31 Binding ≤ 1μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 11 0.34 Binding ≤ 1μM
ACACA_RAT P11497 Acetyl-CoA Carboxylase 1, Rat 43 0.31 Binding ≤ 10μM
ACACB_HUMAN O00763 Acetyl-CoA Carboxylase 2, Human 11 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of gene expression by SREBF (SREBP)
Biotin transport and metabolism
ChREBP activates metabolic gene expression
Defective HLCS causes multiple carboxylase deficiency
Import of palmitoyl-CoA into the mitochondrial matrix

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