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)	3.23	9.45	-31.88	1	3	1	30	268.384	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	9.09	-5.88	0	3	0	29	267.376	3	↓ MOL2 SDF SMILES Flexibase

22670009

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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)	5.13	10.86	-48.87	2	6	1	64	445.653	11	↓ MOL2 SDF SMILES Flexibase

22673016

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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)	5.03	12.88	-55	2	6	1	64	459.68	11	↓ MOL2 SDF SMILES Flexibase

22673020

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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)	5.03	12.86	-55.03	2	6	1	64	459.68	11	↓ MOL2 SDF SMILES Flexibase

53663881

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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)	1.93	7.87	-43.27	2	4	1	46	283.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8.28	-93.59	3	4	2	47	284.407	3	↓ MOL2 SDF SMILES Flexibase

53663884

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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)	1.93	7.89	-43	2	4	1	46	283.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.93	8.29	-93.41	3	4	2	47	284.407	3	↓ MOL2 SDF SMILES Flexibase

53663984

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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)	1.84	7.91	-43.21	2	4	1	46	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	8.36	-96.97	3	4	2	47	270.38	3	↓ MOL2 SDF SMILES Flexibase

53663987

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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)	1.84	7.95	-42.9	2	4	1	46	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	8.39	-96.76	3	4	2	47	270.38	3	↓ MOL2 SDF SMILES Flexibase

53663989

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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)	2.41	8.7	-43.32	2	4	1	46	283.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	9.09	-97.58	3	4	2	47	284.407	4	↓ MOL2 SDF SMILES Flexibase

53663991

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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)	2.41	8.76	-42.72	2	4	1	46	283.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	9.18	-96.19	3	4	2	47	284.407	4	↓ MOL2 SDF SMILES Flexibase

53664002

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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)	1.40	7.3	-43.2	2	4	1	46	255.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	7.79	-100.74	3	4	2	47	256.353	3	↓ MOL2 SDF SMILES Flexibase

53664004

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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)	1.40	7.28	-43.32	2	4	1	46	255.345	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.40	7.78	-100.92	3	4	2	47	256.353	3	↓ MOL2 SDF SMILES Flexibase

53664199

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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)	0.95	6	-48.48	3	4	1	57	269.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	6.4	-98.84	4	4	2	58	270.38	2	↓ MOL2 SDF SMILES Flexibase

53664202

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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)	0.95	5.99	-48.41	3	4	1	57	269.372	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	6.39	-98.93	4	4	2	58	270.38	2	↓ MOL2 SDF SMILES Flexibase

53664333

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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)	0.86	6.06	-48.43	3	4	1	57	255.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	6.49	-102.23	4	4	2	58	256.353	2	↓ MOL2 SDF SMILES Flexibase

53664336

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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)	0.86	6.03	-48.4	3	4	1	57	255.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	6.47	-102.25	4	4	2	58	256.353	2	↓ MOL2 SDF SMILES Flexibase

53664339

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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)	1.94	7.63	-48.21	3	4	1	57	283.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	8.01	-103.63	4	4	2	58	284.407	4	↓ MOL2 SDF SMILES Flexibase

53664341

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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)	1.94	7.59	-48.24	3	4	1	57	283.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	7.99	-103.32	4	4	2	58	284.407	4	↓ MOL2 SDF SMILES Flexibase

53664344

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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)	1.92	7.27	-48.79	3	4	1	57	283.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.93	-101.72	4	4	2	58	284.407	3	↓ MOL2 SDF SMILES Flexibase

53664347

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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)	1.92	7.26	-48.58	3	4	1	57	283.399	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.92	-101.69	4	4	2	58	284.407	3	↓ MOL2 SDF SMILES Flexibase

53664349

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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)	1.43	6.85	-48.19	3	4	1	57	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.22	-102.53	4	4	2	58	270.38	3	↓ MOL2 SDF SMILES Flexibase

53664352

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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)	1.43	6.82	-48.32	3	4	1	57	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	7.21	-102.01	4	4	2	58	270.38	3	↓ MOL2 SDF SMILES Flexibase

53664364

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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)	0.42	5.53	-47.86	3	4	1	57	241.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.02	-105.31	4	4	2	58	242.326	2	↓ MOL2 SDF SMILES Flexibase

53664365

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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)	0.42	5.52	-47.93	3	4	1	57	241.318	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	6.01	-105.4	4	4	2	58	242.326	2	↓ MOL2 SDF SMILES Flexibase

15019876

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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)	3.12	6.99	-8.14	0	5	0	47	337.782	3	↓ MOL2 SDF SMILES Flexibase

15019877

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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)	3.12	7	-8.14	0	5	0	47	337.782	3	↓ MOL2 SDF SMILES Flexibase

54935139

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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)	-0.51	7.9	-49.19	0	5	-1	69	268.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	8.33	-43.05	1	5	0	70	269.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.51	6.21	-32.88	2	5	1	68	270.312	2	↓ MOL2 SDF SMILES Flexibase

54935141

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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)	-0.51	7.98	-50.02	0	5	-1	69	268.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.51	8.42	-44.47	1	5	0	70	269.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.51	6.23	-32.55	2	5	1	68	270.312	2	↓ MOL2 SDF SMILES Flexibase

54935314

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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)	1.15	8.89	-50.12	0	5	-1	69	268.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	9.33	-51.09	1	5	0	70	269.304	2	↓ MOL2 SDF SMILES Flexibase

54935316

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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)	1.15	8.98	-49.63	0	5	-1	69	268.296	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	9.42	-50.32	1	5	0	70	269.304	2	↓ MOL2 SDF SMILES Flexibase

54936764

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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)	1.15	6.25	-7.13	2	4	0	55	240.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.15	6.69	-32.42	3	4	1	56	241.318	1	↓ MOL2 SDF SMILES Flexibase

54937514

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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)	1.49	7.27	-43.21	2	4	1	46	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.73	-97.56	3	4	2	47	270.38	3	↓ MOL2 SDF SMILES Flexibase

54937518

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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)	1.49	7.27	-43.12	2	4	1	46	269.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.49	7.72	-97.37	3	4	2	47	270.38	3	↓ MOL2 SDF SMILES Flexibase

54937523

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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)	0.51	5.4	-48.49	3	4	1	57	255.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	5.84	-102.86	4	4	2	58	256.353	2	↓ MOL2 SDF SMILES Flexibase

54937526

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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)	0.51	5.37	-48.58	3	4	1	57	255.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.51	5.81	-102.94	4	4	2	58	256.353	2	↓ MOL2 SDF SMILES Flexibase

65503862

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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)	1.00	4.83	-10.24	4	6	0	87	285.351	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	5.32	-29.02	5	6	1	89	286.359	4	↓ MOL2 SDF SMILES Flexibase

41527816

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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)	2.25	9.73	-6.49	0	4	0	53	282.372	2	↓ MOL2 SDF SMILES Flexibase

38579599

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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)	2.63	8.08	-8	0	3	0	29	245.713	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23319
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 = 23319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23319&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": "23319"        

    });
</script>

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