ZINC 12

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)	2.40	6.56	-39.51	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.25	-10.56	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

62033744

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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)	2.40	6.55	-39.15	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.24	-10.3	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

62033745

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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)	2.40	6.57	-39.18	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.2	-9.92	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

62033746

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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)	2.40	6.55	-39.53	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	5.2	-9.73	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

62035364

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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)	2.73	7.27	-37.59	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6	-10.19	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035365

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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)	2.73	6.97	-40.09	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.78	-10.49	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035366

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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)	2.73	6.98	-40.65	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.78	-9.18	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035367

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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)	2.73	7.27	-37.92	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	5.96	-9.57	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035381

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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)	2.64	6.67	-45.48	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.41	-8.46	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035382

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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)	2.64	7.21	-40.22	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.93	-9.55	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035383

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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)	2.64	7.53	-39.19	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.3	-10.25	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

62035384

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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)	2.64	6.67	-43.3	3	3	1	46	279.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.05	-9.83	2	3	0	41	278.371	4	↓ MOL2 SDF SMILES Flexibase

19434807

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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)	2.40	5.92	-45.41	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.66	-10.43	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

19434809

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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)	2.40	6.07	-41.71	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.81	-10.75	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

19434811

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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)	2.40	6.07	-41.73	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.85	-11.93	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

19434813

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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)	2.40	5.92	-45.38	3	3	1	46	265.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.67	-12.6	2	3	0	41	264.344	4	↓ MOL2 SDF SMILES Flexibase

19438035

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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)	2.29	5.17	-44.97	3	4	1	55	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.91	-10.94	2	4	0	50	276.38	5	↓ MOL2 SDF SMILES Flexibase

19438037

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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)	2.29	5.32	-41.15	3	4	1	55	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.1	-12.37	2	4	0	50	276.38	5	↓ MOL2 SDF SMILES Flexibase

19438039

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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)	2.29	5.32	-41.07	3	4	1	55	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	4.06	-11.31	2	4	0	50	276.38	5	↓ MOL2 SDF SMILES Flexibase

19438041

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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)	2.29	5.17	-45.06	3	4	1	55	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	3.92	-13.12	2	4	0	50	276.38	5	↓ MOL2 SDF SMILES Flexibase

65520738

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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)	2.60	10.23	-42.82	2	5	1	54	346.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.65	-14.98	1	5	0	53	345.487	6	↓ MOL2 SDF SMILES Flexibase

65520741

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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)	2.60	10.23	-41.63	2	5	1	54	346.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	7.61	-14.48	1	5	0	53	345.487	6	↓ MOL2 SDF SMILES Flexibase

65520745

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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)	2.60	10.21	-41.1	2	5	1	54	346.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.16	-15.08	1	5	0	53	345.487	6	↓ MOL2 SDF SMILES Flexibase

65520748

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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)	2.60	10.19	-42.62	2	5	1	54	346.495	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.1	-15.62	1	5	0	53	345.487	6	↓ MOL2 SDF SMILES Flexibase

65577923

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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)	3.17	9.53	-16.16	1	4	0	49	316.445	5	↓ MOL2 SDF SMILES Flexibase

65578280

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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)	3.73	10.3	-16.05	1	4	0	49	330.472	6	↓ MOL2 SDF SMILES Flexibase

67085112

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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)	3.54	9.6	-16.49	1	4	0	49	336.863	6	↓ MOL2 SDF SMILES Flexibase

67085114

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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)	3.54	9.59	-17.07	1	4	0	49	336.863	6	↓ MOL2 SDF SMILES Flexibase

37814990

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19489230
19489231
19489228

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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)	2.52	8.26	-36.59	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	7.04	-8.81	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

37814991

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19489230
19489231
19489228

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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)	2.52	8.17	-37.05	2	3	1	37	261.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	6.94	-7.81	1	3	0	32	260.381	5	↓ MOL2 SDF SMILES Flexibase

37815596

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19489230
19489231
19489228

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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)	2.15	7.34	-36.97	2	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.12	-9.15	1	3	0	32	246.354	4	↓ MOL2 SDF SMILES Flexibase

37815597

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19489230
19489231
19489228

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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)	2.15	7.29	-37.03	2	3	1	37	247.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	6.09	-8.52	1	3	0	32	246.354	4	↓ MOL2 SDF SMILES Flexibase

42477614

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11754412
3583749

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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)	0.60	0.46	-47.95	5	6	1	106	312.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	-0.87	-17.59	4	6	0	101	311.407	5	↓ MOL2 SDF SMILES Flexibase

42477615

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11754412
3583749

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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)	0.60	0.47	-47.95	5	6	1	106	312.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	-0.92	-16.83	4	6	0	101	311.407	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12438
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 = 12438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12438&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": "12438"        

    });
</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