UCSF

ZINC08383183

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 12th, 2006 8 No

Popular Name: Carbamoyl phosphate Carbamoyl phosphate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 590-55-6 , 72461-86-0

Download: MOL2 SDF SMILES Flexibase

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) -1.71 -3.07 -134.76 2 6 -2 115 139.003 2 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links AAP_NEUCR; AAP_YEAST; AOTC_BACTN; AOTC_XANAC; AOTC_XANCP; AOTC_XYLFA; AOTC_XYLFT; ARCA1_RHIME; ARCA1_STAES; ARCA2_ECOL6; ARCA2_RHIME; ARCA2_STAES; ARCA_ALISL; ARCA_BACAH; ARCA_BACC0; ARCA_BACC1; ARCA_BACC2; ARCA_BACC4; ARCA_BACCN; ARCA_BACCR; ARCA_BACHK ChEBI
Reactome Database Links REACT_1701; REACT_1965; REACT_478; REACT_801 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-9-E Carbonic Anhydrase I (cluster #9 Of 12), Eukaryotic Eukaryotes 9400 0.88 Binding ≤ 10μM
CAH4-10-E Carbonic Anhydrase IV (cluster #10 Of 16), Eukaryotic Eukaryotes 9900 0.88 Binding ≤ 10μM
CAH4-10-E Carbonic Anhydrase IV (cluster #10 Of 16), Eukaryotic Eukaryotes 9900 0.88 Binding ≤ 10μM
CAH5A-7-E Carbonic Anhydrase VA (cluster #7 Of 10), Eukaryotic Eukaryotes 8500 0.89 Binding ≤ 10μM
CAH5B-7-E Carbonic Anhydrase VB (cluster #7 Of 9), Eukaryotic Eukaryotes 8500 0.89 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 9400 0.88 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 9900 0.88 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 8500 0.89 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 8500 0.89 Binding ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Arginine metabolism
De novo synthesis of UMP
Pyrimidine biosynthesis
Urea cycle

Reactome Annotations from Targets (via Uniprot)

Description Species
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Reversible hydration of carbon dioxide

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

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