ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35498083

Analogs

35498085

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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)	3.48	6.87	-43.72	2	3	1	35	296.799	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	5.67	-5.49	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

35498085

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35498083

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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)	3.48	6.96	-44	2	3	1	35	296.799	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	5.74	-5.45	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

51171413

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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)	3.85	5.57	-45.74	3	3	1	46	361.668	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	5.25	-4.97	2	3	0	44	360.66	2	↓ MOL2 SDF SMILES Flexibase

51171415

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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)	3.71	5.48	-46.87	3	3	1	46	317.217	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	5.15	-5.2	2	3	0	44	316.209	2	↓ MOL2 SDF SMILES Flexibase

51171417

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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)	3.71	5.54	-46.22	3	3	1	46	317.217	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	5.22	-4.93	2	3	0	44	316.209	2	↓ MOL2 SDF SMILES Flexibase

35500928

Analogs

35500929

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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)	3.80	7.31	-37.35	2	3	1	35	355.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	5.83	-5.53	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

35500929

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35500928

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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)	3.80	7.17	-38.13	2	3	1	35	355.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	5.86	-5.44	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

35500930

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35500931

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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)	3.64	7.63	-37.67	2	3	1	35	355.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	6.5	-5.74	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

35500931

Analogs

35500930

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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)	3.64	7.42	-36.88	2	3	1	35	355.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	6.67	-5.51	1	3	0	30	354.269	3	↓ MOL2 SDF SMILES Flexibase

35500938

Analogs

35500939

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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)	4.35	7.53	-40.49	2	3	1	35	420.146	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	6.56	-4.71	1	3	0	30	419.138	3	↓ MOL2 SDF SMILES Flexibase

35500939

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35500938

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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)	4.35	7.31	-39.69	2	3	1	35	420.146	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	6.38	-4.83	1	3	0	30	419.138	3	↓ MOL2 SDF SMILES Flexibase

35500942

Analogs

35500943

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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)	3.42	6.8	-37.9	2	3	1	35	341.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	5.83	-5.3	1	3	0	30	340.242	3	↓ MOL2 SDF SMILES Flexibase

35500943

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35500942

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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)	3.42	6.58	-37.14	2	3	1	35	341.25	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	5.65	-5.4	1	3	0	30	340.242	3	↓ MOL2 SDF SMILES Flexibase

51171576

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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)	4.09	7.38	-40.87	2	3	1	35	331.244	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	6.42	-4.65	1	3	0	30	330.236	3	↓ MOL2 SDF SMILES Flexibase

51171578

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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)	4.09	7.19	-40.07	2	3	1	35	331.244	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	6.24	-4.81	1	3	0	30	330.236	3	↓ MOL2 SDF SMILES Flexibase

51171687

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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)	4.60	8.26	-38.04	2	3	1	35	389.722	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	7.39	-4.42	1	3	0	30	388.714	4	↓ MOL2 SDF SMILES Flexibase

35501310

Analogs

35501311

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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)	3.66	7.25	-37.72	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	5.71	-5.5	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

51171689

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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)	4.60	8.05	-37.15	2	3	1	35	389.722	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	7.19	-4.58	1	3	0	30	388.714	4	↓ MOL2 SDF SMILES Flexibase

35501311

Analogs

35501310

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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)	3.66	6.88	-37.24	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	6.18	-5.5	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

35501312

Analogs

35501313
43639877
43639878

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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)	3.51	7.59	-38	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.47	-5.76	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

35501313

Analogs

43639877
43639878
35501312

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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)	3.51	7.4	-37.2	2	3	1	35	310.826	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.64	-5.51	1	3	0	30	309.818	3	↓ MOL2 SDF SMILES Flexibase

35501320

Analogs

35501321

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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)	4.22	7.49	-40.95	2	3	1	35	375.695	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	6.53	-4.74	1	3	0	30	374.687	3	↓ MOL2 SDF SMILES Flexibase

35501321

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35501320

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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)	4.22	7.29	-40.14	2	3	1	35	375.695	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	6.34	-4.83	1	3	0	30	374.687	3	↓ MOL2 SDF SMILES Flexibase

51171694

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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)	4.46	8.21	-38.52	2	3	1	35	345.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.34	-4.46	1	3	0	30	344.263	4	↓ MOL2 SDF SMILES Flexibase

35501324

Analogs

35501325

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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)	3.29	6.76	-38.24	2	3	1	35	296.799	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.8	-5.27	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

35501325

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35501324

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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)	3.29	6.56	-37.48	2	3	1	35	296.799	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	5.61	-5.4	1	3	0	30	295.791	3	↓ MOL2 SDF SMILES Flexibase

51171696

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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)	4.46	8.03	-37.63	2	3	1	35	345.271	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.46	7.16	-4.65	1	3	0	30	344.263	4	↓ MOL2 SDF SMILES Flexibase

68857100

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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)	3.07	4.62	-7.05	1	3	0	39	282.748	2	↓ MOL2 SDF SMILES Flexibase

68857103

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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)	3.07	4.59	-7	1	3	0	39	282.748	2	↓ MOL2 SDF SMILES Flexibase

68869529

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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)	3.20	4.74	-6.96	1	3	0	39	327.199	2	↓ MOL2 SDF SMILES Flexibase

68869534

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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)	3.20	4.72	-6.91	1	3	0	39	327.199	2	↓ MOL2 SDF SMILES Flexibase

70092348

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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)	2.46	5.33	-6.11	1	3	0	39	276.357	2	↓ MOL2 SDF SMILES Flexibase

70092349

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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)	2.46	5.15	-6.34	1	3	0	39	276.357	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17607
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 17607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17607&filter.purchasability=annotated

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', {
        "ring.id": "17607"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations