UCSF

ZINC01700217

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 14 Yes

Popular Name: N-(1-Naphthyl)ethylenediamine dihydrochloride N-(1-Naphthyl)ethylenediamine di…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1465-25-4 , 551-09-7 , 72704-20-2 , [1465-25-4]

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) 1.76 3.84 -49.82 4 2 1 40 187.266 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 200 Acros Organics
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Melting_Point ca 195? Alfa-Aesar
Melting_Point ca 195° Alfa-Aesar
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H318: Causes serious eye damage Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray 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; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R37/38: Irritating to respiratory system and skin.; R41: Risk of serious damage to eyes. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 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
CAH12-4-E Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic Eukaryotes 380 0.64 Binding ≤ 10μM
CAH13-6-E Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic Eukaryotes 620 0.62 Binding ≤ 10μM
CAH14-3-E Carbonic Anhydrase XIV (cluster #3 Of 8), Eukaryotic Eukaryotes 590 0.62 Binding ≤ 10μM
CAH15-1-E Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic Eukaryotes 570 0.62 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 420 0.64 Binding ≤ 10μM
CAH4-4-E Carbonic Anhydrase IV (cluster #4 Of 16), Eukaryotic Eukaryotes 58 0.72 Binding ≤ 10μM
CAH5A-5-E Carbonic Anhydrase VA (cluster #5 Of 10), Eukaryotic Eukaryotes 48 0.73 Binding ≤ 10μM
CAH5B-6-E Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic Eukaryotes 61 0.72 Binding ≤ 10μM
CAH6-4-E Carbonic Anhydrase VI (cluster #4 Of 8), Eukaryotic Eukaryotes 640 0.62 Binding ≤ 10μM
CAH7-4-E Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic Eukaryotes 360 0.64 Binding ≤ 10μM
CAH9-5-E Carbonic Anhydrase IX (cluster #5 Of 11), Eukaryotic Eukaryotes 510 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 570 0.62 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 420 0.64 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 58 0.72 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 510 0.63 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 48 0.73 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 61 0.72 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 640 0.62 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 360 0.64 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 380 0.64 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 620 0.62 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 590 0.62 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 570 0.62 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 420 0.64 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 58 0.72 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 510 0.63 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 48 0.73 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 61 0.72 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 640 0.62 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 360 0.64 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 380 0.64 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 620 0.62 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 590 0.62 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Regulation of gene expression by Hypoxia-inducible Factor
Reversible hydration of carbon dioxide

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