UCSF

ZINC00036634

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 2nd, 2005 9 Yes

Popular Name: Benzamidine hydrochloride Benzamidine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1670-14-0 , 206752-36-5 , 24722-30-3 , 618-39-3 , 74222-83-6 , N/A , [1670-14-0] , [206752-36-5] , [477904-89-5] , [618-39-3] , [74222-83-6]

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) 0.32 2.36 -30.28 4 2 1 52 121.163 1 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 167 - 171 Acros Organics
MP 169 - 173 Enamine Building Blocks
MP 169-173° Oakwood Chemical
MP 169...173 Enamine Building Blocks
MP 171 TCI
ALOGPS_SOLUBILITY 3.57e+00 g/l DrugBank-experimental
Mp [°C] 65.6 - 69.5 Acros Organics
Mp [°C] 80 - 86 Acros Organics
Melting_Point 82-85? Alfa-Aesar
Melting_Point 82-85° Alfa-Aesar
MP 86-88° Oakwood Chemical
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
UniProt Database Links ACRO_MELGA; AOXC_MOUSE; CATG_HUMAN; CFB_TACTR; CORIN_HUMAN; DEG15_ARATH; ESD4_ARATH; FIBR2_NEAJA; FIBR_NEAJA; KLK1_BLABR; KLK6_HUMAN; KLK8_HUMAN; MBSP_SAUWA; NVSP_ALIVI; PRS28_MOUSE; PRS30_MOUSE; PRS30_RAT; SEPA_SHIFL; SUBL_ARATH; SUBT_BACAM ChEBI
PUBCHEM_PATENT_ID EP0172631A1; EP0734398A1; EP1000040A1; US3957996; US3966934; US4001413; US4022899; US4029793; US4029794; US4767769; US5773512; WO1995016712A1; WO1998051290A2; WO2000055143A1 IBM Patent Data
Patent Database Links EP0976722; EP1086946; EP1088821; EP1245564; EP1574516; EP1602646; EP1637141; EP1721610; EP1847527; EP1867323; US2001044468; US2002055522; US2002107290; US2003162776; US2004023290; US2004063725; US2004082585; US2004143018; US2005038105; US2005070575; US200 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H315: Causes skin irritation Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P280: Wear protective gloves/protective clothing/eye protection/face protection; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302 + P352: IF ON SKIN: Wash wi Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FA10-2-E Coagulation Factor X (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.99 Binding ≤ 10μM
THRB-5-E Prothrombin (cluster #5 Of 8), Eukaryotic Eukaryotes 300 1.01 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 31 1.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FA10_HUMAN P00742 Coagulation Factor X, Human 200 1.04 Binding ≤ 1μM
THRB_HUMAN P00734 Thrombin, Human 300 1.01 Binding ≤ 1μM
TRY1_HUMAN P07477 Trypsin I, Human 31 1.17 Binding ≤ 1μM
TRY1_BOVIN P00760 Trypsin I, Bovin 31 1.17 Binding ≤ 1μM
FA10_HUMAN P00742 Coagulation Factor X, Human 200 1.04 Binding ≤ 10μM
THRB_HUMAN P00734 Thrombin, Human 1240 0.92 Binding ≤ 10μM
TRY1_HUMAN P07477 Trypsin I, Human 31 1.17 Binding ≤ 10μM
TRY1_BOVIN P00760 Trypsin I, Bovin 31 1.17 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Cell surface interactions at the vascular wall
Cobalamin (Cbl, vitamin B12) transport and metabolism
Common Pathway
Extrinsic Pathway
G alpha (q) signalling events
Gamma-carboxylation of protein precursors
Intrinsic Pathway
Peptide ligand-binding receptors
Platelet Aggregation (Plug Formation)
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Removal of aminoterminal propeptides from gamma-carboxylated proteins
Thrombin signalling through proteinase activated receptors (PARs)
Transport of gamma-carboxylated protein precursors from the endoplasmic reticulu

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

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