Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	5.03e-03 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
Purity	98%	Matrix Scientific
biological_use	Also used in the treatment of familial adenomatous polyposis	IBScreen Bioactives
Indications	analgesic, NSAID	KeyOrganics Bioactives
Therapy	antiarthritic, cyclooxygenase2 inhibitor	SMDC Iconix
Target	COX	Selleck Chemicals
mechanism	Cyclooxygenase-2 (COX-2) inhibitor	IBScreen Bioactives
Patent Database Links	EP1064948; EP1064964; EP1088550; EP1167355; EP1405646; EP1471054; EP1498140; EP1518555; EP1525883; EP1528058; EP1537858; EP1538164; EP1547650; EP1593386; EP1602334; EP1611877; EP1627639; EP1629835; EP1637137; EP1640003; EP1661560; EP1698330; EP1712220; EP	ChEBI
biological_use	Inhibits colon carcinogenesis in animal models	IBScreen Bioactives
Warnings	IRRITANT	Matrix Scientific
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-3950; NCC_SUPPLIER_SAMPLE_COMMENTS : YELLOW CRISTALLINE POWDER	NIH Clinical Collection via PubChem
biological_use	Non-steroidal antiinflammatory drug	IBScreen Bioactives IBScreen Bioactives
Reactome Database Links	REACT_150255	ChEBI
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-3950; SUPPLIER_COMMENTS: YELLOW CRISTALLINE POWDER	NIH Clinical Collection via PubChem
UniProt Database Links	STK11_MOUSE	ChEBI
biological_use	Used in the treatment of rheumatoid arthritis and osteoarthritis	IBScreen Bioactives

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	140	0.37	Binding ≤ 10μM
CYNT-1-B	Carbonic Anhydrase (cluster #1 Of 3), Bacterial	Bacteria	713	0.33	Binding ≤ 10μM
B5SU02-2-E	Alpha Carbonic Anhydrase (cluster #2 Of 6), Eukaryotic	Eukaryotes	34	0.40	Binding ≤ 10μM
C0IX24-1-E	Carbonic Anhydrase (cluster #1 Of 5), Eukaryotic	Eukaryotes	690	0.33	Binding ≤ 10μM
CAH12-1-E	Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic	Eukaryotes	18	0.42	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	98	0.38	Binding ≤ 10μM
CAH14-1-E	Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic	Eukaryotes	689	0.33	Binding ≤ 10μM
CAH15-2-E	Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic	Eukaryotes	45	0.40	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	21	0.41	Binding ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic	Eukaryotes	290	0.35	Binding ≤ 10μM
CAH5A-1-E	Carbonic Anhydrase VA (cluster #1 Of 10), Eukaryotic	Eukaryotes	794	0.33	Binding ≤ 10μM
CAH5B-1-E	Carbonic Anhydrase VB (cluster #1 Of 9), Eukaryotic	Eukaryotes	93	0.38	Binding ≤ 10μM
CAH6-2-E	Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic	Eukaryotes	94	0.38	Binding ≤ 10μM
CAH7-1-E	Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic	Eukaryotes	2170	0.30	Binding ≤ 10μM
CAH9-1-E	Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic	Eukaryotes	16	0.42	Binding ≤ 10μM
COX2-1-E	Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.39	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	810	0.33	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	9730	0.27	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	9	0.43	Binding ≤ 10μM
Q8HZR1-1-E	Cyclooxygenase-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5570	0.28	Binding ≤ 10μM
Q8SPQ9-2-E	Cyclooxygenase-2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	900	0.33	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.41	Functional ≤ 10μM
CAH4-1-E	Carbonic Anhydrase IV (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.35	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.31	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3600	0.29	Functional ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.27	ADME/T ≤ 10μM
CAN-1-F	Carbonic Anhydrase (cluster #1 Of 3), Fungal	Fungi	108	0.38	Binding ≤ 10μM
Q5AJ71-1-F	Carbonic Anhydrase (cluster #1 Of 4), Fungal	Fungi	21	0.41	Binding ≤ 10μM
Z100741-1-O	MC9 (Mast Cells) (cluster #1 Of 2), Other	Other	400	0.34	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	6670	0.28	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	5000	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	34.2	0.40	Binding ≤ 1μM
CAH_METTE	P40881	Carbonic Anhydrase, Mette	140	0.37	Binding ≤ 1μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	713	0.33	Binding ≤ 1μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	690	0.33	Binding ≤ 1μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	21	0.41	Binding ≤ 1μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	108	0.38	Binding ≤ 1μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	45	0.40	Binding ≤ 1μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	21	0.41	Binding ≤ 1μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	290	0.35	Binding ≤ 1μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	880	0.33	Binding ≤ 1μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	16	0.42	Binding ≤ 1μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	794	0.33	Binding ≤ 1μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	93	0.38	Binding ≤ 1μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	94	0.38	Binding ≤ 1μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	18	0.42	Binding ≤ 1μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	98	0.38	Binding ≤ 1μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	689	0.33	Binding ≤ 1μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	3.54	0.46	Binding ≤ 1μM
PGH1_MOUSE	P22437	Cyclooxygenase-1, Mouse	0.7	0.49	Binding ≤ 1μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	210	0.36	Binding ≤ 1μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	0.519995997	0.50	Binding ≤ 1μM
Q8SPQ9_CANFA	Q8SPQ9	Cyclooxygenase-2, Canine	900	0.33	Binding ≤ 1μM
PGH2_MOUSE	Q05769	Cyclooxygenase-2, Mouse	0.51	0.50	Binding ≤ 1μM
PGH2_SHEEP	P79208	Cyclooxygenase-2, Sheep	100	0.38	Binding ≤ 1μM
PGH2_BOVIN	O62698	Cyclooxygenase-2, Bovin	57	0.39	Binding ≤ 1μM
COX2_SHEEP	O78750	Cytochrome C Oxidase Subunit 2, Sheep	60	0.39	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	810	0.33	Binding ≤ 1μM
B5SU02_9CNID	B5SU02	Alpha Carbonic Anhydrase, 9cnid	34.2	0.40	Binding ≤ 10μM
Q5AJ71_CANAL	Q5AJ71	Carbonic Anhydrase, Canal	1017	0.32	Binding ≤ 10μM
C0IX24_9CNID	C0IX24	Carbonic Anhydrase, 9cnid	690	0.33	Binding ≤ 10μM
CAN_YEAST	P53615	Carbonic Anhydrase, Yeast	108	0.38	Binding ≤ 10μM
CAH_METTE	P40881	Carbonic Anhydrase, Mette	1010	0.32	Binding ≤ 10μM
CYNT_MYCTU	O53573	Carbonic Anhydrase, Myctu	713	0.33	Binding ≤ 10μM
CAH15_MOUSE	Q99N23	Carbonic Anhydrase 15, Mouse	45	0.40	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	21	0.41	Binding ≤ 10μM
CAH4_HUMAN	P22748	Carbonic Anhydrase IV, Human	880	0.33	Binding ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	290	0.35	Binding ≤ 10μM
CAH9_HUMAN	Q16790	Carbonic Anhydrase IX, Human	16	0.42	Binding ≤ 10μM
CAH5A_HUMAN	P35218	Carbonic Anhydrase VA, Human	794	0.33	Binding ≤ 10μM
CAH5B_HUMAN	Q9Y2D0	Carbonic Anhydrase VB, Human	93	0.38	Binding ≤ 10μM
CAH6_HUMAN	P23280	Carbonic Anhydrase VI, Human	94	0.38	Binding ≤ 10μM
CAH7_HUMAN	P43166	Carbonic Anhydrase VII, Human	2170	0.30	Binding ≤ 10μM
CAH12_HUMAN	O43570	Carbonic Anhydrase XII, Human	18	0.42	Binding ≤ 10μM
CAH13_HUMAN	Q8N1Q1	Carbonic Anhydrase XIII, Human	98	0.38	Binding ≤ 10μM
CAH14_HUMAN	Q9ULX7	Carbonic Anhydrase XIV, Human	689	0.33	Binding ≤ 10μM
Q8HZR1_CANFA	Q8HZR1	Cyclooxygenase-1, Canine	5570	0.28	Binding ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1689	0.31	Binding ≤ 10μM
PGH1_MOUSE	P22437	Cyclooxygenase-1, Mouse	0.7	0.49	Binding ≤ 10μM
PGH1_SHEEP	P05979	Cyclooxygenase-1, Sheep	210	0.36	Binding ≤ 10μM
PGH1_BOVIN	O62664	Cyclooxygenase-1, Bovin	7700	0.28	Binding ≤ 10μM
PGH2_MOUSE	Q05769	Cyclooxygenase-2, Mouse	0.51	0.50	Binding ≤ 10μM
PGH2_SHEEP	P79208	Cyclooxygenase-2, Sheep	100	0.38	Binding ≤ 10μM
PGH2_BOVIN	O62698	Cyclooxygenase-2, Bovin	57	0.39	Binding ≤ 10μM
Q8SPQ9_CANFA	Q8SPQ9	Cyclooxygenase-2, Canine	900	0.33	Binding ≤ 10μM
PGH2_RAT	P35355	Cyclooxygenase-2, Rat	1100	0.32	Binding ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	0.519995997	0.50	Binding ≤ 10μM
COX2_SHEEP	O78750	Cytochrome C Oxidase Subunit 2, Sheep	60	0.39	Binding ≤ 10μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	810	0.33	Binding ≤ 10μM
CAH2_HUMAN	P00918	Carbonic Anhydrase II, Human	21	0.41	Functional ≤ 10μM
CAH4_BOVIN	Q95323	Carbonic Anhydrase IV, Bovin	290	0.35	Functional ≤ 10μM
PGH1_HUMAN	P23219	Cyclooxygenase-1, Human	1880	0.31	Functional ≤ 10μM
PGH2_HUMAN	P35354	Cyclooxygenase-2, Human	110	0.37	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	164	0.37	Functional ≤ 10μM
Z100741	Z100741	MC9 (Mast Cells)	300	0.35	Functional ≤ 10μM
Z80548	Z80548	THP-1 (Acute Monocytic Leukemia Cells)	5000	0.29	Functional ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	10000	0.27	ADME/T ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)	Bos taurus Homo sapiens Rattus norvegicus Canis familiaris Gallus gallus Xenopus tropicalis Taeniopygia guttata Mus musculus Danio rerio

Reactome Annotations from Targets (via Uniprot)

Description	Species
activated TAK1 mediates p38 MAPK activation	Homo sapiens (MK14_HUMAN)
Activation of PPARGC1A (PGC-1alpha) by phosphorylation	Homo sapiens (MK14_HUMAN)
Activation of the AP-1 family of transcription factors	Homo sapiens (MK14_HUMAN)
ADP signalling through P2Y purinoceptor 1	Homo sapiens (MK14_HUMAN)
CDO in myogenesis	Homo sapiens (MK14_HUMAN)
COX reactions	Bos taurus (PGH1_BOVIN) Homo sapiens (PGH1_HUMAN) Mus musculus (PGH1_MOUSE)
CYP2E1 reactions	Homo sapiens (CP2C9_HUMAN)
DSCAM interactions	Homo sapiens (MK14_HUMAN)
ERK/MAPK targets	Homo sapiens (MK14_HUMAN)
Erythrocytes take up carbon dioxide and release oxygen	Bos taurus (CAH4_BOVIN) Homo sapiens (CAH2_HUMAN)
Erythrocytes take up oxygen and release carbon dioxide	Bos taurus (CAH4_BOVIN) Homo sapiens (CAH2_HUMAN)
KSRP destabilizes mRNA	Homo sapiens (MK14_HUMAN)
Nicotinamide salvaging	Homo sapiens (PGH2_HUMAN) Mus musculus (PGH2_MOUSE) Canis familiaris (Q8SPQ9_CANFA) Rattus norvegicus (PGH2_RAT)
NOD1/2 Signaling Pathway	Homo sapiens (MK14_HUMAN)
Oxidative Stress Induced Senescence	Homo sapiens (MK14_HUMAN)
p38MAPK events	Homo sapiens (MK14_HUMAN)
Platelet sensitization by LDL	Homo sapiens (MK14_HUMAN)
Regulation of gene expression by Hypoxia-inducible Factor	Homo sapiens (CAH9_HUMAN)
Reversible hydration of carbon dioxide	Homo sapiens (CAH12_HUMAN) Bos taurus (CAH4_BOVIN)
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)	Homo sapiens (CP2C9_HUMAN)
Synthesis of 15-eicosatetraenoic acid derivatives	Rattus norvegicus (PGH2_RAT) Canis familiaris (Q8SPQ9_CANFA) Mus musculus (PGH2_MOUSE) Homo sapiens (PGH2_HUMAN)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)	Homo sapiens (CP2C9_HUMAN)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)	Canis familiaris (Q8SPQ9_CANFA) Mus musculus (PGH1_MOUSE) Rattus norvegicus (PGH2_RAT) Bos taurus (PGH1_BOVIN) Homo sapiens (PGH1_HUMAN)
VEGFA-VEGFR2 Pathway	Homo sapiens (MK14_HUMAN)
Xenobiotics	Homo sapiens (CP2C9_HUMAN)

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

Synonyms (123)
Vendors (32)
Annotations (32)
Representations (1)
Notes (17)
Targets (66)
Clustered (31)
Reactome (25)
Rings (0)
Analogs (8)