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)	5.07	13.56	-72.13	4	5	2	51	454.062	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.07	14.85	-110.7	4	5	2	54	454.062	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.89	13.36	-73.94	4	5	2	48	454.062	6	↓ MOL2 SDF SMILES Flexibase

13008057

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13008058

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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)	3.67	10.14	-45.81	3	7	1	82	472.613	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	7.61	-20.98	2	7	0	81	471.605	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.49	10.83	-44.39	3	7	1	79	472.613	6	↓ MOL2 SDF SMILES Flexibase

13008058

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13008057

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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)	3.67	10.16	-46.23	3	7	1	82	472.613	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	8.27	-20.73	2	7	0	81	471.605	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	11.12	-77.34	4	7	2	84	473.621	5	↓ MOL2 SDF SMILES Flexibase

13008698

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13008699

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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)	3.28	8.86	-48.78	3	7	1	82	446.575	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.25	-21.21	2	7	0	81	445.567	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.82	-77.6	4	7	2	84	447.583	5	↓ MOL2 SDF SMILES Flexibase

13008699

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13008698

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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)	3.28	8.86	-48.41	3	7	1	82	446.575	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.77	-20.83	2	7	0	81	445.567	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.28	9.85	-77.27	4	7	2	84	447.583	5	↓ MOL2 SDF SMILES Flexibase

57994991

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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)	7.74	13.35	-34.57	2	4	1	50	412.642	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.74	11.45	-13.19	1	4	0	48	411.634	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.74	14.32	-89.69	3	4	2	51	413.65	13	↓ MOL2 SDF SMILES Flexibase

13684354

Analogs

38267574

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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)	4.49	8.81	-17.1	3	5	0	61	394.834	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.37	-32.15	2	5	-1	60	393.826	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.31	8.95	-48.32	4	5	1	59	395.842	7	↓ MOL2 SDF SMILES Flexibase

64540046

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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)	3.65	5.96	-28.56	3	6	0	86	320.352	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	6.87	-38.75	4	6	1	88	321.36	1	↓ MOL2 SDF SMILES Flexibase

55466510

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40177074

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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)	2.40	6.5	-32.98	2	4	1	50	270.356	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	4.13	-16.62	1	4	0	48	269.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.49	-85.84	3	4	2	51	271.364	2	↓ MOL2 SDF SMILES Flexibase

55466513

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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)	2.75	6.67	-32.25	2	4	1	50	272.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.67	-16.14	1	4	0	48	271.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	7.66	-84.02	3	4	2	51	273.38	4	↓ MOL2 SDF SMILES Flexibase

55466515

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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)	2.95	6.06	-36.5	2	4	1	50	272.372	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.95	3.8	-16.01	1	4	0	48	271.364	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	7.08	-85.48	3	4	2	51	273.38	3	↓ MOL2 SDF SMILES Flexibase

55466516

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40177074

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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)	2.91	7.25	-32.5	2	4	1	50	284.383	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.91	5.06	-15.81	1	4	0	48	283.375	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	8.21	-87.06	3	4	2	51	285.391	2	↓ MOL2 SDF SMILES Flexibase

55466520

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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)	3.35	7.23	-34.61	2	4	1	50	298.41	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	4.83	-16.11	1	4	0	48	297.402	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	8.29	-85.74	3	4	2	51	299.418	3	↓ MOL2 SDF SMILES Flexibase

55466523

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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)	3.70	7.33	-33.65	2	4	1	50	300.426	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	5.28	-15.46	1	4	0	48	299.418	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.70	8.38	-83.39	3	4	2	51	301.434	5	↓ MOL2 SDF SMILES Flexibase

55466530

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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)	4.40	9.84	-46.71	2	6	1	68	422.549	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.40	7.58	-19.95	1	6	0	67	421.541	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	10.77	-102.01	3	6	2	70	423.557	8	↓ MOL2 SDF SMILES Flexibase

55466536

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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	8.98	-44.65	2	6	1	68	394.495	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.72	-19.87	1	6	0	67	393.487	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.45	9.98	-101.81	3	6	2	70	395.503	7	↓ MOL2 SDF SMILES Flexibase

55502021

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40177074

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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)	3.41	7.77	-32.75	2	4	1	50	298.41	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.41	5.87	-14.92	1	4	0	48	297.402	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	8.73	-88.85	3	4	2	51	299.418	2	↓ MOL2 SDF SMILES Flexibase

55544094

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40177074

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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)	4.36	8.45	-34.96	2	4	1	50	326.464	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	6.44	-15.3	1	4	0	48	325.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	9.52	-87.31	3	4	2	51	327.472	3	↓ MOL2 SDF SMILES Flexibase

66122727

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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)	4.78	8.19	-40.39	3	7	1	105	391.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	8.31	-16.48	2	7	0	100	390.321	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	8.69	-39.66	3	7	1	101	391.329	4	↓ MOL2 SDF SMILES Flexibase

66166726

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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)	2.79	3.51	-32.96	5	6	1	102	321.36	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	3.62	-23.2	4	6	0	97	320.352	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	4	-36.71	5	6	1	98	321.36	3	↓ MOL2 SDF SMILES Flexibase

41495279

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Popular Name: methyl methyl

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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	8.04	-34.58	2	6	1	75	369.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	8.48	-39.45	2	6	1	71	369.372	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	8.1	-12.22	1	6	0	70	368.364	5	↓ MOL2 SDF SMILES Flexibase

41495413

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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)	2.76	7.96	-40.07	2	6	0	88	354.337	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	8.53	-44.66	2	6	0	85	354.337	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	8.14	-45.75	1	6	-1	84	353.329	4	↓ MOL2 SDF SMILES Flexibase

41551416

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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	8.24	-12.98	1	6	0	81	360.369	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.62	-35.86	2	6	1	83	361.377	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	8.84	-35.1	2	6	1	86	361.377	2	↓ MOL2 SDF SMILES Flexibase

37243604

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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)	-0.12	-0.34	-58.76	5	6	1	102	273.316	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.12	-0.73	-20.34	4	6	0	100	272.308	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.11	-0.97	-55.59	4	6	0	105	272.308	4	↓ MOL2 SDF SMILES Flexibase

41643519

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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)	4.28	9.98	-12.42	1	6	0	81	388.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	10.43	-33.41	2	6	1	86	389.431	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	10.36	-36.01	2	6	1	83	389.431	4	↓ MOL2 SDF SMILES Flexibase

41644093

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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)	3.92	9.35	-12.66	1	6	0	81	374.396	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	9.73	-35.99	2	6	1	83	375.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	9.79	-34.6	2	6	1	86	375.404	3	↓ MOL2 SDF SMILES Flexibase

37302389

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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)	3.53	5.64	-19	1	4	0	58	297.745	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	6.62	-25.94	2	4	1	60	298.753	1	↓ MOL2 SDF SMILES Flexibase

37327698

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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)	2.50	5.14	-25.12	2	5	0	74	291.738	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.08	-37.45	3	5	1	76	292.746	2	↓ MOL2 SDF SMILES Flexibase

37327699

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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)	2.59	5.02	-26.49	2	5	0	74	291.738	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.96	-38.08	3	5	1	76	292.746	1	↓ MOL2 SDF SMILES Flexibase

37327700

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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)	2.59	5.02	-25.25	2	5	0	74	291.738	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	5.96	-36.63	3	5	1	76	292.746	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14679
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 = 14679 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14679&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": "14679"        

    });
</script>

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