ZINC 12

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

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	5.33	-11.94	2	5	0	78	381.379	4	↓ MOL2 SDF SMILES Flexibase

1722325

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PGH1-6-E	Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	1000	0.40	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	11	0.53	Binding ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.55	1.28	-5.7	0	0	0	0	286.399	2	↓ MOL2 SDF SMILES Flexibase

601283

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Indomethacin Indomethacin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
GPR44-1-E	G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8000	0.29	Binding ≤ 10μM
IL8-1-E	Interleukin-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.41	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
PGH2-8-E	Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic	Eukaryotes	9	0.45	Binding ≤ 10μM
PTGDS-1-E	Prostaglandin-H2 D-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	500	0.35	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic	Eukaryotes	7000	0.29	Functional ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.43	Functional ≤ 10μM
THAS-1-E	Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.39	Functional ≤ 10μM
Z102213-1-O	Blood (cluster #1 Of 2), Other	Other	400	0.36	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	800	0.34	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	500	0.35	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	800	0.34	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	53	0.41	Functional ≤ 10μM
Z80548-1-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other	Other	4	0.47	Functional ≤ 10μM
Z81267-1-O	Mononuclear Cell Line (cluster #1 Of 1), Other	Other	300	0.37	Functional ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	11.18	-50.91	0	5	-1	71	356.785	4	↓ MOL2 SDF SMILES Flexibase

976703

Analogs

6995767

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	470	0.42	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1500	0.39	Binding ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	6.36	-19.88	0	6	0	92	387.236	2	↓ MOL2 SDF SMILES Flexibase

6995767

Analogs

976703

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	470	0.42	Binding ≤ 10μM
PGH1-1-E	Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1500	0.39	Binding ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	6.36	-19.9	0	6	0	92	387.236	2	↓ MOL2 SDF SMILES Flexibase

3791739

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NS-398 NS-398

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP19A-1-E	Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	680	0.41	Binding ≤ 10μM
PGH1-4-E	Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic	Eukaryotes	3300	0.37	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	810	0.41	Binding ≤ 10μM
Z50587-4-O	Homo Sapiens (cluster #4 Of 9), Other	Other	6800	0.34	Functional ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	3100	0.37	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	500	0.42	Functional ≤ 10μM
Z80475-3-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #3 Of 3), Other	Other	720	0.41	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	10	0.53	Functional ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	4.75	-10.47	1	7	0	101	314.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	4.81	-35.55	0	7	-1	103	313.355	5	↓ MOL2 SDF SMILES Flexibase

3864891

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	4800	0.53	Binding ≤ 10μM
PGH1-6-E	Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	9010	0.50	Binding ≤ 10μM
PGH2-4-E	Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic	Eukaryotes	3400	0.55	Binding ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	0.6	-6.46	0	1	0	17	220.318	3	↓ MOL2 SDF SMILES Flexibase

38141758

Analogs

5760137
5760156
5760166
2647

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Popular Name: Ibuprofen Ibuprofen

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALBU-1-E	Serum Albumin (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.52	Binding ≤ 10μM
IL8-1-E	Interleukin-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.68	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2000	0.53	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	1100	0.56	Binding ≤ 10μM
S22A6-1-E	Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4700	0.50	Binding ≤ 10μM
S22AK-1-E	Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1122	0.56	Binding ≤ 10μM
CXCR1-1-E	Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic	Eukaryotes	110	0.65	Functional ≤ 10μM
CXCR2-1-E	C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.65	Functional ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	220	0.62	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.62	Functional ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	9.02	-45.75	0	2	-1	40	205.277	4	↓ MOL2 SDF SMILES Flexibase

38141759

Analogs

5760137
5760156
5760166
2647

Draw Identity 99% 90% 80% 70%

Popular Name: Ibuprofen Ibuprofen

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ALBU-1-E	Serum Albumin (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.52	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2000	0.53	Binding ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	2600	0.52	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	1100	0.56	Binding ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic	Eukaryotes	1500	0.54	Binding ≤ 10μM
S22A6-1-E	Solute Carrier Family 22 Member 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4700	0.50	Binding ≤ 10μM
S22AK-1-E	Solute Carrier Family 22 Member 20 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1122	0.56	Binding ≤ 10μM
CXCR1-1-E	Interleukin-8 Receptor A (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.65	Functional ≤ 10μM
CXCR2-1-E	C-X-C Chemokine Receptor Type 2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.65	Functional ≤ 10μM
PGH1-2-E	Cyclooxygenase-1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	220	0.62	Functional ≤ 10μM
PGH2-1-E	Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.62	Functional ≤ 10μM

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	9.06	-46.94	0	2	-1	40	205.277	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = PGH1_MOUSE
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PGH1\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=PGH1_MOUSE&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "PGH1_MOUSE"        

    });
</script>