UCSF

ZINC00006694

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 22 Yes

Popular Name: VALDECOXIB VALDECOXIB

Find On: PubMed — Wikipedia — Google

CAS Number: 181695-72-7

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) 2.73 4.5 -14.34 2 5 0 86 314.366 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.48e-02 g/l DrugBank-withdrawn
Purity 95% Fluorochem
Indications analgesic, NSAID KeyOrganics Bioactives
Therapy antiinflammatory, COX-2 inhibitor SMDC Iconix
Target COX Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP00825v NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP00825v NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-1-A Carbonic Anhydrase (cluster #1 Of 2), Archaea Archaea 240 0.42 Binding ≤ 10μM
CYNT-1-B Carbonic Anhydrase (cluster #1 Of 3), Bacterial Bacteria 682 0.39 Binding ≤ 10μM
B5SU02-2-E Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
C0IX24-1-E Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic Eukaryotes 5710 0.33 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 13 0.50 Binding ≤ 10μM
CAH13-1-E Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic Eukaryotes 425 0.41 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 66 0.46 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 43 0.47 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 340 0.41 Binding ≤ 10μM
CAH6-7-E Carbonic Anhydrase VI (cluster #7 Of 8), Eukaryotic Eukaryotes 572 0.40 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 27 0.48 Binding ≤ 10μM
COX2-1-E Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.38 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 660 0.39 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic Eukaryotes 43 0.47 Functional ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic Eukaryotes 340 0.41 Functional ≤ 10μM
CAN-1-F Carbonic Anhydrase (cluster #1 Of 3), Fungal Fungi 654 0.39 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 699 0.39 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 890 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 28.7 0.48 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 43 0.47 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 654 0.39 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 130 0.44 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 682 0.39 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 66 0.46 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 43 0.47 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 340 0.41 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 27 0.48 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 572 0.40 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 13 0.50 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 425 0.41 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 183 0.43 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 28.7 0.48 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 682 0.39 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 43 0.47 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 5710 0.33 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 654 0.39 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 130 0.44 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 66 0.46 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 43 0.47 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 1340 0.37 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 340 0.41 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 27 0.48 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 572 0.40 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 13 0.50 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 425 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 183 0.43 Binding ≤ 10μM
COX2_HUMAN P00403 Cytochrome C Oxidase Subunit 2, Human 1100 0.38 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 43 0.47 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 340 0.41 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 890 0.39 Functional ≤ 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
Nicotinamide salvaging
Regulation of gene expression by Hypoxia-inducible Factor
Respiratory electron transport
Reversible hydration of carbon dioxide
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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