UCSF

ZINC19227925

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 26 No

CAS Numbers: 39562-70-4 , 84845-75-0 , [39562-70-4]

Other Names:

(+-)-Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate; 1,4-Dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester; 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-

dipine

pin(e)

1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid ethyl methyl ester; BAY e 5009; Nitrendipine

1A Pharma, Nitren

2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester

39562-70-4

39562-70-4; Baypress (TN); D00629; Nitrendipine (JP16/USAN/INN)

39562-70-4; C07713; Nitrendipine

AB00513962

AbZ, Nitre

AC-648

AC1L1IBM

AC1Q32RF

acis, Nitren

AKOS000622913

AL, Nitrendipin

Atid, Nitrendipin

BAS 00087504

Basics, Nitrendipin

BAY e 5009

BAY-E-5009

Baylotensin

Bayotensin

Bayotensin; Baypress; Bylotensin; Deiten; Nidrel

Baypress

Baypress (TN)

Bayvit, Nitrendipino

beta, Nitrendipin

Bio-0179

Bio1_000120

Bio1_000609

Bio1_001098

Bio2_000119

Bio2_000599

Biochemie, Nitrendi

BPBio1_000872

BRD-A02006392-001-06-5

BRN 0498823

BSPBio_000792

BSPBio_001399

BSPBio_002575

Bylotensin

C07713

C18H20N2O6

CBiol_001834

CHEBI:135534

CHEBI:553570

CHEMBL28123

CHEMBL475534

CID4507

CPD000058366

CPD000058366; NITRENDIPINE

CPD000058366; NITRENDIPINE; SAM001246531

ct, nitrendipin von

D00629

D009568

DAP001263

DB01054

Deiten

DivK1c_006838

EINECS 254-513-1

Ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate

ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

EU-0100881

FT-0082867

Gericin

Heumann, Nitrendipin

HMS1361F21

HMS1570H14

HMS1791F21

HMS1989F21

HMS2051B04

HMS2089H15

HMS2093G17

I06-0052

IDI1_033869

INN

INN)

JAN

Jutapress

KBio1_001782

KBio2_000119

KBio2_002426

KBio2_002687

KBio2_004994

KBio2_005255

KBio2_007562

KBio3_000237

KBio3_000238

KBio3_001795

KBioGR_000119

KBioGR_001476

KBioSS_000119

KBioSS_002432

KSK, Nitrend

Lich, Nitren

Lindo, Nitrendipin

LS-131286

MFCD00082255

MLS000069349

MLS000759400

MLS001148149

MLS002153303

MLS002154060

MolPort-001-827-314

N-144

N/A

N144_SIGMA

NCGC00015713-04

NCGC00015713-10

NCGC00024676-02

NCGC00024676-03

NCGC00024676-04

NCGC00024676-05

NCGC00024676-06

NCGC00024676-07

nchembio.79-comp8

Nidrel

Niprina

Nitre AbZ

Nitre Puren

Nitre-Puren

Nitregamma

Nitren 1A Pharma

Nitren acis

Nitren Lich

Nitrend KSK

Nitrendepat

Nitrendi Biochemie

Nitrendidoc

Nitrendimerck

Nitrendipin

Nitrendipin AL

Nitrendipin Apogepha

Nitrendipin Atid

Nitrendipin Basics

Nitrendipin beta

nitrendipin corax

Nitrendipin Heumann

Nitrendipin Lindo

Nitrendipin Stada

nitrendipin von ct

nitrendipin-corax

Nitrendipin;Nitrendipino [INN-Spanish];Nitrendipinum [INN-Latin]

nitrendipincorax

Nitrendipine (BAN

nitrendipine; nitrendipino; nitrendipinum

Nitrendipino

Nitrendipino Bayvit

Nitrendipino [INN-Spanish]

Nitrendipinum

Nitrendipinum [INN-Latin]

Nitrensal

Nitrepin

Nitrepress

NitrePuren

Oprea1_472855

Oprea1_703261

Pharma, Nitren 1A

Prestwick0_000916

Prestwick1_000916

Prestwick2_000916

Prestwick3_000916

QA-7546

S2491_Selleck

SAM001246531

SMR000058366

SPBio_001470

SPBio_002981

SpecPlus_000742

SPECTRUM1503609

Spectrum2_001565

Spectrum3_000968

Spectrum4_001088

Spectrum5_001655

Spectrum_001901

Stada, Nitrendipin

STK368903

Tensogradal

Trendinol

USAN

USAN)

Vastensium

von ct, nitrendipin

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) 3.94 10.4 -17.04 1 8 0 110 360.366 7

Vendor Notes

Note Type Comments Provided By
biological_use Antihypertensive agent. Induces NO-release in endothelial cells ZereneX Building Blocks
ALOGPS_SOLUBILITY 1.42e-02 g/l DrugBank-approved
Purity 98% APIChem
Indications Antihypertensive KeyOrganics Bioactives
biological_use Antihypertensive agent IBScreen Bioactives IBScreen Bioactives
Therapy Ca2+ channel blocker; antihypertensive SMDC Iconix
mechanism Calcium antagonist IBScreen Bioactives
Target Calcium Channel Selleck Chemicals
biological_use Induces NO-release in endothelial cells IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00418n NIH Clinical Collection via PubChem
mechanism Potassium channel (IK Ca ) blocker IBScreen Bioactives IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00418n NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.15 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8960 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 8300 0.27 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.27 Binding ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.15 0.53 Binding ≤ 10μM
Z102306 Z102306 Aorta 30 0.41 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1 0.48 Functional ≤ 10μM
Z80387 Z80387 PC-12 (Adrenal Phaeochromacytoma Cells) 10 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.27 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 28 0.41 Functional ≤ 10μM
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 3800 0.29 Functional ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 1 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adrenaline,noradrenaline inhibits insulin secretion
G alpha (i) signalling events
NCAM1 interactions
Regulation of insulin secretion
TRP channels
Voltage gated Potassium channels

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