UCSF

ZINC04008295

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 24 Yes

Popular Name: ethyl 4-[2-hydroxy-3-(isopropylamino)propoxy]-3-methyl-1-benzofuran-2-carboxylate ethyl 4-[2-hydroxy-3-(isopropyla…

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Other Names:

MFCD00590840

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) 2.91 5.81 -48.86 3 6 1 86 336.408 9 ↓
Hi High (pH 8-9.5) 2.91 4.55 -10.45 2 6 0 81 335.4 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 98 0.41 Binding ≤ 10μM
NMT1-1-E Peptide N-myristoyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.35 Binding ≤ 10μM
NMT2-1-E Peptide N-myristoyltransferase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 980 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 98 0.41 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 9 0.47 Binding ≤ 1μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 98 0.41 Binding ≤ 1μM
NMT1_HUMAN P30419 Peptide N-myristoyltransferase 1, Human 980 0.35 Binding ≤ 1μM
NMT2_HUMAN O60551 Peptide N-myristoyltransferase 2, Human 980 0.35 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 98 0.41 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 9 0.47 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 98 0.41 Binding ≤ 10μM
NMT1_HUMAN P30419 Peptide N-myristoyltransferase 1, Human 980 0.35 Binding ≤ 10μM
NMT2_HUMAN O60551 Peptide N-myristoyltransferase 2, Human 980 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation, myristolyation of BID and translocation to mitochondria
Adrenoceptors
G alpha (s) signalling events
Inactivation, recovery and regulation of the phototransduction cascade
Late Phase of HIV Life Cycle
Membrane binding and targetting of GAG proteins

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