UCSF

ZINC01543408

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 8 Yes

Popular Name: 1,6-Hexanediamine 1,6-Hexanediamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 124-09-4 , 6055-52-3 , [6055-52-3]

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) -0.53 0.01 -91.02 6 2 2 55 118.224 5 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 199-204? Alfa-Aesar
Boiling_Point 199-204° Alfa-Aesar
ALOGPS_SOLUBILITY 2.34e+01 g/l DrugBank-experimental
BP [°C] 204 - 205 Acros Organics
Mp [°C] 38 - 41 Acros Organics
Melting_Point 39-43? Alfa-Aesar
Melting_Point 39-43° Alfa-Aesar
MP 42 TCI
Hazard C: Corrosive Acros Organics
Patent Database Links EP1114818; EP1151994; EP1754712; EP1857097; EP1985309; US2002173051; US2004265899; US2005085630; US2006094042; US2008160225; WO2006031550; WO2006101870; WO2006101871; WO2008150842 ChEBI
H phrase H302: Harmful if swallowed; H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H335: May cause respiratory irritation Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H335: May cause respiratory irritation; H302: Harmful if swallowed Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P305 + P351 + P338: IF IN EYES: Rinse cautiously Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed. Acros Organics
R phrase R21/22: Harmful in contact with skin and if swallowed.; R34: Causes burns.; R37: Irritating to respiratory system. Acros Organics
S phrase S22: Do not breathe dust. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH12-3-E Carbonic Anhydrase XII (cluster #3 Of 9), Eukaryotic Eukaryotes 370 1.13 Binding ≤ 10μM
CAH13-5-E Carbonic Anhydrase XIII (cluster #5 Of 7), Eukaryotic Eukaryotes 690 1.08 Binding ≤ 10μM
CAH14-2-E Carbonic Anhydrase XIV (cluster #2 Of 8), Eukaryotic Eukaryotes 640 1.08 Binding ≤ 10μM
CAH15-3-E Carbonic Anhydrase 15 (cluster #3 Of 6), Eukaryotic Eukaryotes 660 1.08 Binding ≤ 10μM
CAH3-3-E Carbonic Anhydrase III (cluster #3 Of 6), Eukaryotic Eukaryotes 600 1.09 Binding ≤ 10μM
CAH4-5-E Carbonic Anhydrase IV (cluster #5 Of 16), Eukaryotic Eukaryotes 450 1.11 Binding ≤ 10μM
CAH5A-4-E Carbonic Anhydrase VA (cluster #4 Of 10), Eukaryotic Eukaryotes 610 1.09 Binding ≤ 10μM
CAH5B-5-E Carbonic Anhydrase VB (cluster #5 Of 9), Eukaryotic Eukaryotes 580 1.09 Binding ≤ 10μM
CAH6-3-E Carbonic Anhydrase VI (cluster #3 Of 8), Eukaryotic Eukaryotes 720 1.07 Binding ≤ 10μM
CAH7-3-E Carbonic Anhydrase VII (cluster #3 Of 8), Eukaryotic Eukaryotes 440 1.11 Binding ≤ 10μM
CAH9-4-E Carbonic Anhydrase IX (cluster #4 Of 11), Eukaryotic Eukaryotes 410 1.12 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 660 1.08 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 600 1.09 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 450 1.11 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 410 1.12 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 610 1.09 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 580 1.09 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 720 1.07 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 440 1.11 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 370 1.13 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 690 1.08 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 640 1.08 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 660 1.08 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 600 1.09 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 450 1.11 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 410 1.12 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 610 1.09 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 580 1.09 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 720 1.07 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 440 1.11 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 370 1.13 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 690 1.08 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 640 1.08 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% )