UCSF

ZINC18115268

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2008 17 No

Popular Name: Cimetidine Cimetidine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 51481-61-9 , 70059-30-2 , [51481-61-9] , [70059-30-2]

Other Names:

tidine

1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine

1-Cyano-2-methyl-3-(2-(((5-methyl-4-imidazolyl)methyl)thio)ethyl)guanidine; 2-cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine; 2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine; Acibilin; Acinil; Altra

1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine

1-Cyano-2-methyl-3-[2-[[(5-methylimidazol-4-yl)methyl]thio]ethyl]guanidine

2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine

2-Cyano-1-methyl-3-(2-(((5-methylimidazol-4-yl)methyl)thio)ethyl)guanidine monohydrochloride; C10H16N6S.HCl; CIMETIDINE HCL; CIMETIDINE HCL IN SODIUM CHLORIDE 0.9% IN PLASTIC CONTAINER; CIMETIDINE HYDROCHLORIDE; Cimetex; Cimetidine hydrochloride [USAN]; E

2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

2-cyano-1-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine

2-Cyano-1-methyl-3-[2-(5-methyl-1H-imidazol-4-yl-methylthio)ethyl]guanidine

2984-61-4

2984-61-4; CPD001370748; Cimetidine; SAM002554892

51481-61-9

51481-61-9; C06952; Cimetidine

51481-61-9; Cimetidine (JP16/USP/INN); D00295; Tagamet (TN)

51481-61-9; Cimetidine; Prestwick_65

70059-30-2; Cimetidine hydrochloride (TN); Cimetidine hydrochloride (USP); D03503

AC-12795

AC1L1EE8

AC1Q3XK6

Acibilin

Acinil

Altramet

Ambap2984-61-4

BAN

Bio-0395

Biomet400

BPBio1_000101

BRD-K18618618-001-01-6

BRD-K34157611-001-04-6

Brumetadina

Brumetidina

BSPBio_000091

BSPBio_002978

C 4522

C10H16N6S

C4522_SIGMA

CCRIS 3247

CHEBI:101620

CHEBI:3699

CHEMBL30

Ci metum

CID2756

Cimal

Cimetadine

Cimetag

Cimetidina

Cimetidina [INN-Spanish]

Cimetidine (BAN

Cimetidine (FDA

Cimetidine (JP15/USP/INN)

Cimetidine (Tagamet)

Cimetidine A/AB

Cimetidine Hcl

Cimetidine hydrochloride

Cimetidine [USAN:INN:BAN:JAN]

Cimetidine, A Type

Cimetidinum

Cimetidinum [INN-Latin]

Cimetum

CPD001370748

CPD001370748; Cimetidine; SAM002554892

D00295

DAP000338

DB00501

DivK1c_000166

DRG-0150

Dyspamet

Edalene

EINECS 257-232-2

EU-0100293

Eureceptor

Evicer

FDA

FPF 1002

Gastrobitan

Gastromet

Guanidine, N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-

Guanidine, N''-cyano-N-methyl-N'-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-

Guanidine, N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio) ethyl)-

Guanidine, N-cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)-

Guanidine, N-cyano-N'-methyl-N''-[2-[[(5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-

Guanidine, N-cyano-N'-methyl-N''-[2-[[5-methyl-1H-imidazol-4-yl)methyl]thio]ethyl]-

Histodil

HMS1921C14

HMS2089O03

HMS2092I14

HMS500I08

HSDB 3917

I14-0371

IDI1_000166

INN

JAN

KBio1_000166

KBio2_000975

KBio2_003543

KBio2_006111

KBio3_002198

KBioGR_001323

KBioSS_000975

L000186

L003827

L013434

LS-7278

LS-73445

LS-73446

Magicul

Metracin

MFCD00133296

MFCD01457392

MLS000069791

MLS001148596

MLS002153265

MLS002154178

MolPort-001-838-193

MolPort-002-542-886

MolPort-003-895-998

N''-cyano-N-methyl-N'-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)-ethyl)guanidine

N''-cyano-N-methyl-N'-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine

N''-Cyano-N-methyl-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylthio]ethyl]guanidine

N-Cyano-N'-methyl-N''-(2-(((5-methyl-1 H-imidazol-4-yl) methyl)thio)ethyl)guanidine

N-Cyano-N'-Methyl-N''-(2-(((5-Methyl-1H-Imidazol-4-YL)Methyl)Thio)Ethyl) Guanidine

N-Cyano-N'-methyl-N''-(2-(((5-methyl-1H-imidazol-4-yl)methyl)thio)ethyl)guanidine

N-cyano-N'-methyl-N''-(2-([(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl)ethyl)guanidine

N-cyano-N'-methyl-N''-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]thio}ethyl)guanidine

N-Cyano-N'-methyl-N''-[2-[[(4-methyl-1H-imidazol-5-yl)methyl]thio]ethyl]guanidine

N-Cyano-N'-methyl-[2-[[[5-methyl-1H-imidazol-4-yl]methyl]thio]ethyl]guanidine

NA

NCGC00015240-01

NCGC00015240-03

NCGC00024859-01

NCGC00024859-02

NCGC00024859-03

NCGC00024859-04

NCGC00024859-05

NCGC00091439-01

NCGC00091439-02

NCGC00091439-03

NCGC00091439-04

NCGC00185989-01

nchembio732-comp5

NCI60_002936

NINDS_000166

NSC335308

Peptol

Prestwick3_000026

Prestwick_65

S1845_Selleck

SAM002554892

SBB057794

Sigmetadine

SK&F-92334

SKF 92334

SKF-92334

SMR000038895

SPBio_000884

SPECTRUM1500684

Spectrum2_000782

Spectrum3_001389

Spectrum4_000812

Spectrum5_001541

Spectrum_000495

STK528249

Tagamet

Tagamet (TN)

Tagamet HB

Tagamet HB 200

Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil, Cimetidine

Tametin

TL8003410

Tocris-0902

Tratul

Ulcedin

Ulcedine

Ulcerfen

Ulcestop

Ulcimet

Ulcofalk

Ulcomedina

Ulcomet

Ulhys

UPCMLD-DP029

UPCMLD-DP029:001

USAN

USAN)

USP

USP)

USP); Cimetidine HCl (FDA

USP); Cimetidine Hydrochloride (FDA

Valmagen

Venopex

ZINC18115268

ZINC18207290

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) 0.14 8.62 -36.92 4 6 1 90 253.355 7 ↓
Ref Reference (pH 7) 0.14 7.63 -35.87 4 6 1 90 253.355 7 ↓
Ref Reference (pH 7) 0.14 7.9 -14.24 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 8.8 -43.03 4 6 1 90 253.355 7 ↓
Mid Mid (pH 6-8) 0.14 8.62 -36.86 4 6 1 90 253.355 7 ↓
Mid Mid (pH 6-8) 0.14 8.15 -10.62 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 7.9 -14.71 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 8.95 -14.02 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 7.63 -35.75 4 6 1 90 253.355 7 ↓
Mid Mid (pH 6-8) 0.14 7.17 -9.15 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 7.17 -10 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 7.14 -10.14 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 8.36 -43.93 4 6 1 90 253.355 7 ↓
Mid Mid (pH 6-8) 0.14 7.14 -9.29 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 7.6 -35.87 4 6 1 90 253.355 7 ↓
Mid Mid (pH 6-8) 0.14 8.34 -13.86 3 6 0 89 252.347 7 ↓
Mid Mid (pH 6-8) 0.14 8.34 -14.31 3 6 0 89 252.347 7 ↓

Vendor Notes

Note Type Comments Provided By
MP 141 TCI
ALOGPS_SOLUBILITY 8.16e-01 g/l DrugBank-approved
therap antiulcer MicroSource Spectrum
Therapy H2 Histamine receptor antagonist; anti-ulcer agent SMDC Iconix
Indications heartburn, peptic ulcer KeyOrganics Bioactives
Indications heartburn, peptic ulcer, relux oesophagitis (heartburn) KeyOrganics Bioactives
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-5587; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER NIH Clinical Collection via PubChem
Target NULL Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-5587; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 501 0.52 Binding ≤ 10μM
ATP4A-2-E Potassium-transporting ATPase Alpha Chain 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.50 Functional ≤ 10μM
ATP4B-2-E Potassium-transporting ATPase Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.50 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 501.187234 0.52 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 170 0.56 Binding ≤ 1μM
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 1020 0.49 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 170 0.56 Binding ≤ 10μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 820 0.50 Functional ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 820 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Histamine receptors
Ion transport by P-type ATPases

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

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