UCSF

ZINC03802690

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 20 Yes

Popular Name: ENTECAVIR ENTECAVIR

Find On: PubMed — Wikipedia — Google

CAS Numbers: 142217-69-4 , 142217-69-4  , 170791-09-0 , 209216-23-9 , [142217-69-4] , [209216-23-9]

Other Names:

vir

142217-69-4

142217-69-4; D07896; Entecavir (INN)

2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-6H-purin-6-one

2-Amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-1,9-dihydro-6H-purin-6-one hydrate (1:1)

2-Amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-3,9-dihydro-6H-purin-6-one

2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one

2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1,9-dihydro-6H-purin-6-one--water (1/1)

2-amino-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-3H-purin-6-one

209216-23-9

209216-23-9; Baraclude (TN); D04008; Entecavir (USAN); Entecavir hydrate (JAN)

3-Amino-piperidin-2-one

6-H-Purin-6-one-,2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]

6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-

6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl]-, hydrate (1:1)

9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate

9-((1S,3R,4S)-4-hydroxy-3-(hydroxymethyl)-2-methylenecyclopentyl)guanine monohydrate; entecavir; entecavir monohydrate

AB1004838

AC-1593

AC1L4BEC

Baraclude

Baraclude (TN)

BMS-200475

BMS-200475-01; SQ-34676

CHEBI:473990

CHEBI:59902

CHEMBL713

CID153941

D04008

D07896

DAP000697

DB00442

Entecavir

entecavir (anhydrous)

Entecavir (FDA

Entecavir (INN)

Entecavir (USAN)

Entecavir hydrate

Entecavir hydrate (JAN)

Entecavir monohydrate

Entecavir, 99%+

ETV

FT-0083013

INN

LS-187009

LS-187784

MFCD00907887

MFCD09754448

MolPort-005-942-963

NA

QA-0464

S2128_Selleck

SBB066120

SQ-34676

TL8000933

USAN)

ZINC03802690

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) -1.06 -0.57 -18.27 5 8 0 130 277.284 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 6.59e+00 g/l DrugBank-approved
Purity 95% Fluorochem
Indications antiviral KeyOrganics Bioactives
UniProt Database Links DPOL_ASHV; DPOL_GSHV; DPOL_HBVA2; DPOL_HBVA3; DPOL_HBVA4; DPOL_HBVA5; DPOL_HBVA6; DPOL_HBVA7; DPOL_HBVA8; DPOL_HBVA9; DPOL_HBVB1; DPOL_HBVB2; DPOL_HBVB3; DPOL_HBVB4; DPOL_HBVB5; DPOL_HBVB6; DPOL_HBVB7; DPOL_HBVB8; DPOL_HBVC0; DPOL_HBVC1; DPOL_HBVC2; DPOL_ ChEBI
PUBCHEM_PATENT_ID EP1058687A1; US5206244; US5340816 IBM Patent Data
Target Others Selleck Chemicals
Target Reverse Transcriptase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 90 0.49 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9950 0.35 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 3 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50606 Z50606 Hepatitis B Virus 10.2 0.56 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3 0.60 Functional ≤ 10μM
Z50677 Z50677 Human Immunodeficiency Virus 0.1 0.70 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1030 0.42 Functional ≤ 10μM

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