ZINC 12

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22751928

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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)	4.61	11.59	-37.69	2	5	1	40	423.625	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	9.32	-8.76	1	5	0	39	422.617	9	↓ MOL2 SDF SMILES Flexibase

22751933

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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)	4.61	11.59	-37.88	2	5	1	40	423.625	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	9.32	-8.7	1	5	0	39	422.617	9	↓ MOL2 SDF SMILES Flexibase

22772738

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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)	3.03	9.29	-36.57	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.05	-7.73	1	4	0	36	351.494	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.3	-37.23	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase

22772742

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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)	3.03	9.3	-36.88	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.3	-36.98	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.05	-7.74	1	4	0	36	351.494	6	↓ MOL2 SDF SMILES Flexibase

22772747

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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)	3.03	9.3	-37	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.37	-37.49	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.11	-7.87	1	4	0	36	351.494	6	↓ MOL2 SDF SMILES Flexibase

22772751

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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)	3.03	9.29	-35.78	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.06	-8.67	1	4	0	36	351.494	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.31	-39.24	2	4	1	37	352.502	6	↓ MOL2 SDF SMILES Flexibase

22772781

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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)	3.34	8.74	-43.15	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.75	-49.53	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.5	-13.28	1	5	0	45	417.5	7	↓ MOL2 SDF SMILES Flexibase

22772784

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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)	3.34	8.74	-45.02	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.74	-46.68	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.49	-11.77	1	5	0	45	417.5	7	↓ MOL2 SDF SMILES Flexibase

22772788

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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)	3.34	8.73	-45.16	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.81	-47.01	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.56	-11.51	1	5	0	45	417.5	7	↓ MOL2 SDF SMILES Flexibase

22772792

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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)	3.34	8.74	-44.9	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	6.56	-11.63	1	5	0	45	417.5	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	8.82	-47.37	2	5	1	46	418.508	7	↓ MOL2 SDF SMILES Flexibase

22773987

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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	8.14	-38.34	2	5	1	46	368.501	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	5.87	-9.28	1	5	0	45	367.493	7	↓ MOL2 SDF SMILES Flexibase

22774331

Analogs

37807488
37807489
37807490
37807491

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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)	3.14	9.37	-35.35	2	4	1	37	370.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.99	-12.76	1	4	0	36	369.484	6	↓ MOL2 SDF SMILES Flexibase

22774335

Analogs

37807488
37807489
37807490
37807491

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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)	3.14	9.37	-35.3	2	4	1	37	370.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.01	-12.81	1	4	0	36	369.484	6	↓ MOL2 SDF SMILES Flexibase

22774337

Analogs

37807488
37807489
37807490
37807491

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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)	3.14	9.38	-36.33	2	4	1	37	370.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.02	-10.65	1	4	0	36	369.484	6	↓ MOL2 SDF SMILES Flexibase

22774342

Analogs

37807488
37807489
37807490
37807491

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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)	3.14	9.38	-36.15	2	4	1	37	370.492	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	7.01	-10.9	1	4	0	36	369.484	6	↓ MOL2 SDF SMILES Flexibase

22775434

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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)	2.81	10.98	-41.25	1	6	1	46	426.581	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	9.17	-12.42	0	6	0	45	425.573	9	↓ MOL2 SDF SMILES Flexibase

22775974

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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)	3.12	8.11	-39.36	2	5	1	46	368.501	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	5.68	-10.84	1	5	0	45	367.493	7	↓ MOL2 SDF SMILES Flexibase

22776051

Analogs

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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)	2.71	8.01	-42.3	2	6	1	55	398.527	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	5.57	-13.02	1	6	0	54	397.519	8	↓ MOL2 SDF SMILES Flexibase

22778856

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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)	2.65	11.57	-51.03	1	5	1	52	395.502	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.65	9.3	-13.75	0	5	0	51	394.494	7	↓ MOL2 SDF SMILES Flexibase

22779681

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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)	3.33	5.73	-9.12	1	5	0	45	387.911	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.99	-42.95	2	5	1	46	388.919	7	↓ MOL2 SDF SMILES Flexibase

22779786

Analogs

8309611

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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)	3.32	6.39	-7.57	1	4	0	36	357.885	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	8.66	-42.11	2	4	1	37	358.893	6	↓ MOL2 SDF SMILES Flexibase

22779821

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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)	3.88	7.23	-8	1	4	0	36	371.912	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	9.5	-42.63	2	4	1	37	372.92	6	↓ MOL2 SDF SMILES Flexibase

22779828

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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)	3.88	7.23	-8	1	4	0	36	371.912	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	9.5	-42.39	2	4	1	37	372.92	6	↓ MOL2 SDF SMILES Flexibase

22779911

Analogs

7653044
7929572

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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)	3.37	5.69	-8.86	1	5	0	45	387.911	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	7.96	-43.73	2	5	1	46	388.919	7	↓ MOL2 SDF SMILES Flexibase

22779971

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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)	3.97	6.9	-7.85	1	4	0	36	392.33	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	9.17	-42.64	2	4	1	37	393.338	6	↓ MOL2 SDF SMILES Flexibase

22779977

Analogs

3540639
7929594
11365536

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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)	2.96	5.58	-11.1	1	6	0	54	417.937	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.85	-46.6	2	6	1	55	418.945	8	↓ MOL2 SDF SMILES Flexibase

22781199

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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)	3.45	9.96	-36.93	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.78	-7.89	1	4	0	36	365.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	10.04	-37.56	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase

22781206

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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)	3.45	9.96	-36.68	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	9.97	-37.26	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.72	-7.79	1	4	0	36	365.521	6	↓ MOL2 SDF SMILES Flexibase

22781211

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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)	3.45	9.96	-36.64	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.78	-7.98	1	4	0	36	365.521	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	10.04	-37.81	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase

22781216

Analogs

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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)	3.45	9.96	-36.37	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	9.98	-39.44	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	7.72	-8.72	1	4	0	36	365.521	6	↓ MOL2 SDF SMILES Flexibase

22781604

Analogs

36456533

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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)	2.84	11.81	-50.56	1	5	1	52	391.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	9.47	-11.51	0	5	0	51	390.531	7	↓ MOL2 SDF SMILES Flexibase

22781611

Analogs

36456533

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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)	2.84	11.62	-48.36	1	5	1	52	391.539	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.84	9.56	-11.86	0	5	0	51	390.531	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24657
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 = 24657 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24657&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": "24657"        

    });
</script>

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