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ZINC Item

Suppliers, Protomers, & Similar Substances

20126853

Analogs

45690727
45690729
45690732
45690735

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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)	1.75	3.8	-37.43	2	3	1	33	209.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.33	-113.3	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.03	-35.93	2	3	1	30	209.313	5	↓ MOL2 SDF SMILES Flexibase

20126854

Analogs

45690727
45690729
45690732
45690735

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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)	1.75	3.8	-37.31	2	3	1	33	209.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	6.33	-113.34	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	5.02	-35.08	2	3	1	30	209.313	5	↓ MOL2 SDF SMILES Flexibase

20126861

Analogs

45689508
45689511
45689514
45689517

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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)	1.97	4.62	-37.26	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.14	-113.46	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.85	-36.11	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

20126862

Analogs

45689508
45689511
45689514
45689517

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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)	1.97	4.62	-37.12	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.14	-113.49	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	5.84	-35.27	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

53343051

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)	2.05	7.26	-113.1	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.35	-39.64	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.89	-32.65	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase

53343052

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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)	2.05	6.75	-115.04	3	3	2	34	224.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	4.44	-39.38	2	3	1	33	223.34	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.05	5.4	-33.97	2	3	1	30	223.34	6	↓ MOL2 SDF SMILES Flexibase

53343115

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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)	2.61	7.75	-111.03	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.54	-33.43	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	5.83	-37.02	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

53343116

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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)	2.61	7.25	-113.02	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	4.93	-36.69	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.06	-34.72	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase

53343179

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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)	1.52	6.49	-112.67	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.12	-32.88	2	3	1	30	209.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.24	-38.84	2	3	1	33	209.313	5	↓ MOL2 SDF SMILES Flexibase

53343180

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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)	1.52	6.13	-112.76	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	3.84	-38.82	2	3	1	33	209.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.76	-33.45	2	3	1	30	209.313	5	↓ MOL2 SDF SMILES Flexibase

53343245

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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)	2.08	6.97	-110.64	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	4.74	-36.12	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.79	-33.77	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

53343246

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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)	2.08	6.91	-110.88	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	5.72	-33.68	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	4.79	-36.2	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase

53389573

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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)	1.66	6.45	-115.03	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	3.98	-38.85	2	3	1	33	209.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.08	-34.76	2	3	1	30	209.313	5	↓ MOL2 SDF SMILES Flexibase

53389575

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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)	1.66	6.48	-115.06	3	3	2	34	210.321	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	4.01	-38.7	2	3	1	33	209.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	5.1	-34.83	2	3	1	30	209.313	5	↓ MOL2 SDF SMILES Flexibase

53389696

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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)	2.22	6.9	-113.11	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	4.54	-36.2	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.72	-35.77	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

53389698

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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)	2.22	6.97	-113.09	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	5.79	-35.56	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	4.5	-36	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase

53448028

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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)	2.38	7.51	-110.36	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.63	-28.97	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.5	-40.81	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase

53448030

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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)	2.38	7.88	-112.55	3	3	2	34	238.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.29	-37.77	2	3	1	33	237.367	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.5	-29.89	2	3	1	30	237.367	6	↓ MOL2 SDF SMILES Flexibase

53448111

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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)	1.85	6.7	-112.11	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	4.93	-36.61	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.32	-29.91	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

53448114

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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)	1.85	6.99	-111.86	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.24	-37.15	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	5.61	-29.77	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

53494301

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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)	1.99	6.93	-111.75	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.07	-36.9	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.69	-33.7	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

53494303

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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)	1.99	7.03	-115.14	3	3	2	34	224.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	5.03	-37.06	2	3	1	33	223.34	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.67	-31.26	2	3	1	30	223.34	5	↓ MOL2 SDF SMILES Flexibase

62974061

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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)	0.93	4.49	-88.34	3	4	2	37	239.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	2.09	-40.17	2	4	1	36	238.355	6	↓ MOL2 SDF SMILES Flexibase

62974062

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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)	0.93	4.55	-88.71	3	4	2	37	239.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	2.16	-40.42	2	4	1	36	238.355	6	↓ MOL2 SDF SMILES Flexibase

62974141

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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)	1.26	5.52	-88.74	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	3.13	-38.07	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

62974142

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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)	1.26	5.46	-87.72	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	3.06	-38.11	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

62974179

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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)	1.49	5	-86.22	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.61	-37.57	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

62974180

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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)	1.49	5.01	-86.24	3	4	2	37	253.39	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	2.62	-37.44	2	4	1	36	252.382	6	↓ MOL2 SDF SMILES Flexibase

62974263

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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)	1.68	5.52	-87.58	3	4	2	37	267.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	3.41	-39.9	2	4	1	36	266.409	8	↓ MOL2 SDF SMILES Flexibase

62974264

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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)	1.68	5.5	-88.17	3	4	2	37	267.417	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	3.39	-39.51	2	4	1	36	266.409	8	↓ MOL2 SDF SMILES Flexibase

62974337

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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)	2.02	6.58	-86.85	3	4	2	37	281.444	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.51	-38.05	2	4	1	36	280.436	8	↓ MOL2 SDF SMILES Flexibase

62974338

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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)	2.02	6.58	-87.06	3	4	2	37	281.444	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	4.41	-38	2	4	1	36	280.436	8	↓ MOL2 SDF SMILES Flexibase

62974373

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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)	2.24	6.02	-85.44	3	4	2	37	281.444	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	3.89	-37.32	2	4	1	36	280.436	8	↓ MOL2 SDF SMILES Flexibase

62974374

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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)	2.24	6.08	-85.82	3	4	2	37	281.444	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	4.01	-36.95	2	4	1	36	280.436	8	↓ MOL2 SDF SMILES Flexibase

37228650

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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)	1.27	4.12	-53.98	2	6	1	79	240.283	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	6.57	-133.15	3	6	2	80	241.291	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	5.2	-43.69	2	6	1	75	240.283	6	↓ MOL2 SDF SMILES Flexibase

37228661

Analogs

37782537
37782538

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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)	2.39	4.65	-41.43	2	3	1	33	321.182	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	7.02	-117.86	3	3	2	34	322.19	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	5.65	-35.75	2	3	1	30	321.182	5	↓ MOL2 SDF SMILES Flexibase

37228761

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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)	1.92	5.46	-41.49	2	3	1	33	255.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.91	-117.03	3	3	2	34	256.415	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.54	-36.43	2	3	1	30	255.407	7	↓ MOL2 SDF SMILES Flexibase

37240485

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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)	2.38	8.04	-133.95	3	6	2	80	283.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.64	-53.85	2	6	1	79	282.364	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	7.26	-37.86	2	6	1	75	282.364	7	↓ MOL2 SDF SMILES Flexibase

37240487

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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)	2.38	8.75	-130.77	3	6	2	80	283.372	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.48	-51.26	2	6	1	79	282.364	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	8.41	-39.84	2	6	1	75	282.364	7	↓ MOL2 SDF SMILES Flexibase

37240497

Analogs

44686447
44686448

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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)	3.50	9.05	-117.42	3	3	2	34	364.271	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	6.85	-40.13	2	3	1	33	363.263	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.88	-33.69	2	3	1	30	363.263	6	↓ MOL2 SDF SMILES Flexibase

37240499

Analogs

44686447
44686448

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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)	3.50	9.02	-118.03	3	3	2	34	364.271	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	7.05	-41.01	2	3	1	33	363.263	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.75	-30.88	2	3	1	30	363.263	6	↓ MOL2 SDF SMILES Flexibase

37240626

Analogs

44687315
44687316

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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)	2.37	8.12	-127.39	3	5	2	60	296.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.13	-47.09	2	5	1	59	295.403	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.76	-35.73	2	5	1	56	295.403	8	↓ MOL2 SDF SMILES Flexibase

37240628

Analogs

44687315
44687316

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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)	2.37	8.85	-123.4	3	5	2	60	296.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.83	-47.75	2	5	1	59	295.403	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.31	-36.22	2	5	1	56	295.403	8	↓ MOL2 SDF SMILES Flexibase

37240642

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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	9.39	-118.04	3	3	2	34	298.496	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.37	-39.64	2	3	1	33	297.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.01	-32.19	2	3	1	30	297.488	8	↓ MOL2 SDF SMILES Flexibase

37240644

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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	10.09	-113.84	3	3	2	34	298.496	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.07	-40.37	2	3	1	33	297.488	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	9.56	-32.04	2	3	1	30	297.488	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24708
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 = 24708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24708&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": "24708"        

    });
</script>

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