ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53306496

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)	2.37	5.86	-6.24	1	2	0	29	209.314	3	↓ MOL2 SDF SMILES Flexibase

53306498

Analogs

44825257
44825258
44825259
44825260
44825265

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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	5.86	-6.28	1	2	0	29	209.314	3	↓ MOL2 SDF SMILES Flexibase

55037129

Analogs

37839238

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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)	1.64	6.16	-8.8	2	4	0	63	294.42	6	↓ MOL2 SDF SMILES Flexibase

48945150

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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)	4.84	9.68	-6.16	1	2	0	29	291.46	4	↓ MOL2 SDF SMILES Flexibase

48945151

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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)	4.84	9.68	-6.13	1	2	0	29	291.46	4	↓ MOL2 SDF SMILES Flexibase

48945152

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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)	4.84	10.25	-5.94	1	2	0	29	291.46	4	↓ MOL2 SDF SMILES Flexibase

48945153

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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)	4.84	10.25	-5.88	1	2	0	29	291.46	4	↓ MOL2 SDF SMILES Flexibase

48974202

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)	3.32	7.54	-6.6	1	2	0	29	292.231	3	↓ MOL2 SDF SMILES Flexibase

48974204

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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	7.54	-6.49	1	2	0	29	292.231	3	↓ MOL2 SDF SMILES Flexibase

48974205

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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	7.54	-6.48	1	2	0	29	292.231	3	↓ MOL2 SDF SMILES Flexibase

48974207

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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	7.54	-6.61	1	2	0	29	292.231	3	↓ MOL2 SDF SMILES Flexibase

49529812

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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)	2.13	6.44	-48.61	1	4	-1	69	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	4.46	-9.05	2	4	0	66	253.323	5	↓ MOL2 SDF SMILES Flexibase

49529813

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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)	2.13	6.17	-51.34	1	4	-1	69	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	4.23	-11.58	2	4	0	66	253.323	5	↓ MOL2 SDF SMILES Flexibase

49529814

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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)	2.13	6.25	-47	1	4	-1	69	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	4.26	-7.78	2	4	0	66	253.323	5	↓ MOL2 SDF SMILES Flexibase

49529815

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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)	2.13	6.25	-47.06	1	4	-1	69	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	4.26	-7.64	2	4	0	66	253.323	5	↓ MOL2 SDF SMILES Flexibase

37827673

Analogs

28901030
32678732
32678729

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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)	2.49	8.3	-50.86	0	4	-1	60	286.76	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	6.94	-12.49	1	4	0	58	287.768	5	↓ MOL2 SDF SMILES Flexibase

37827674

Analogs

28901030
32678732
32678729

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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)	2.49	8.54	-48.03	0	4	-1	60	286.76	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	6.54	-8.61	1	4	0	58	287.768	5	↓ MOL2 SDF SMILES Flexibase

37827675

Analogs

28901030
32678732
32678729

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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)	2.49	8.48	-47.33	0	4	-1	60	286.76	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	6.49	-8.11	1	4	0	58	287.768	5	↓ MOL2 SDF SMILES Flexibase

37827676

Analogs

28901030
32678732
32678729

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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)	2.49	8.39	-51.53	0	4	-1	60	286.76	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	6.47	-10.84	1	4	0	58	287.768	5	↓ MOL2 SDF SMILES Flexibase

37827683

Analogs

28901030
32678732
32678729

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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)	2.11	7.46	-49.13	0	4	-1	60	272.733	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	5.53	-13.14	1	4	0	58	273.741	4	↓ MOL2 SDF SMILES Flexibase

37827684

Analogs

28901030
32678732
32678729

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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)	2.11	7.55	-48.17	0	4	-1	60	272.733	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	5.56	-9.19	1	4	0	58	273.741	4	↓ MOL2 SDF SMILES Flexibase

37827685

Analogs

28901030
32678732
32678729

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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)	2.11	7.55	-47.12	0	4	-1	60	272.733	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	5.55	-8.57	1	4	0	58	273.741	4	↓ MOL2 SDF SMILES Flexibase

37827686

Analogs

28901030
32678732
32678729

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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)	2.11	7.46	-51.92	0	4	-1	60	272.733	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.11	5.47	-11.58	1	4	0	58	273.741	4	↓ MOL2 SDF SMILES Flexibase

37827705

Analogs

45603448
28901030
28901040
32678728
32678729

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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	8.89	-48.91	0	4	-1	60	298.771	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.07	-12.77	1	4	0	58	299.779	6	↓ MOL2 SDF SMILES Flexibase

37827706

Analogs

45603448
28901030
28901040
32678728
32678729

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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	9.1	-47.56	0	4	-1	60	298.771	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.1	-8.35	1	4	0	58	299.779	6	↓ MOL2 SDF SMILES Flexibase

37827707

Analogs

45603448
28901030
28901040
32678728
32678729

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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	9.03	-46.78	0	4	-1	60	298.771	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.03	-7.91	1	4	0	58	299.779	6	↓ MOL2 SDF SMILES Flexibase

37827708

Analogs

45603448
28901030
28901040
32678728
32678729

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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	8.98	-50.76	0	4	-1	60	298.771	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.09	-10.5	1	4	0	58	299.779	6	↓ MOL2 SDF SMILES Flexibase

37827773

Analogs

28900948
32678777
32678775

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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)	2.62	8.4	-50.86	0	4	-1	60	331.211	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	7.04	-12.48	1	4	0	58	332.219	5	↓ MOL2 SDF SMILES Flexibase

37827774

Analogs

28900948
32678777
32678775

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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)	2.62	8.65	-48	0	4	-1	60	331.211	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.64	-8.67	1	4	0	58	332.219	5	↓ MOL2 SDF SMILES Flexibase

37827775

Analogs

28900948
32678777
32678775

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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)	2.62	8.58	-47.32	0	4	-1	60	331.211	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.59	-8.11	1	4	0	58	332.219	5	↓ MOL2 SDF SMILES Flexibase

37827776

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)	2.62	8.49	-51.6	0	4	-1	60	331.211	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.62	6.57	-10.85	1	4	0	58	332.219	5	↓ MOL2 SDF SMILES Flexibase

37828184

Analogs

35716801
35716799
35716802
32118592

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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)	1.30	7.1	-60.49	0	5	-1	70	282.341	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	6.1	-13.86	1	5	0	67	283.349	7	↓ MOL2 SDF SMILES Flexibase

37828185

Analogs

35716801
35716799
35716802
32118592

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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)	1.30	7.28	-52.49	0	5	-1	70	282.341	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.28	-10.02	1	5	0	67	283.349	7	↓ MOL2 SDF SMILES Flexibase

37828186

Analogs

35716801
35716799
35716802
32118592

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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)	1.30	7.25	-53.55	0	5	-1	70	282.341	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.25	-10.39	1	5	0	67	283.349	7	↓ MOL2 SDF SMILES Flexibase

37828187

Analogs

35716801
35716799
35716802
32118592

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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)	1.30	7.14	-54.36	0	5	-1	70	282.341	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	5.23	-13.94	1	5	0	67	283.349	7	↓ MOL2 SDF SMILES Flexibase

37828712

Analogs

55281880
55281881
28901107
28901135
4324930

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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)	1.69	7.43	-53.42	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.21	-14.91	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

37828713

Analogs

55281880
55281881
28901107
28901135
4324930

Draw Identity 99% 90% 80% 70%

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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)	1.69	7.33	-52.29	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.35	-11.62	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

37828714

Analogs

55281880
55281881
28901107
28901135
4324930

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.69	7.33	-51.14	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.33	-10.91	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

37828715

Analogs

55281880
55281881
28901107
28901135
4324930

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.69	7.29	-54.21	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.44	-13.32	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

37828761

Analogs

35716799
35716801

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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)	1.69	7.68	-54.27	0	4	-1	60	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.31	-14	1	4	0	58	253.323	5	↓ MOL2 SDF SMILES Flexibase

37828762

Analogs

35716799
35716801

Draw Identity 99% 90% 80% 70%

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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)	1.69	7.91	-49.61	0	4	-1	60	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.91	-9.47	1	4	0	58	253.323	5	↓ MOL2 SDF SMILES Flexibase

37828763

Analogs

35716799
35716801

Draw Identity 99% 90% 80% 70%

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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)	1.69	7.86	-49.1	0	4	-1	60	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.86	-8.97	1	4	0	58	253.323	5	↓ MOL2 SDF SMILES Flexibase

37828764

Analogs

35716799
35716801

Draw Identity 99% 90% 80% 70%

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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)	1.69	7.76	-53.98	0	4	-1	60	252.315	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	5.84	-12.32	1	4	0	58	253.323	5	↓ MOL2 SDF SMILES Flexibase

37832427

Analogs

48069330
48069343
48069345
48641894
48641895

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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	7.45	-51.82	0	4	-1	60	317.184	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.52	-14.99	1	4	0	58	318.192	4	↓ MOL2 SDF SMILES Flexibase

37832428

Analogs

48069330
48069343
48069345
48641894
48641895

Draw Identity 99% 90% 80% 70%

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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	7.54	-50.6	0	4	-1	60	317.184	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.54	-10.59	1	4	0	58	318.192	4	↓ MOL2 SDF SMILES Flexibase

37832429

Analogs

48069330
48069343
48069345
48641894
48641895

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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	7.54	-49.49	0	4	-1	60	317.184	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.54	-9.92	1	4	0	58	318.192	4	↓ MOL2 SDF SMILES Flexibase

37832430

Analogs

48069330
48069343
48069345
48641894
48641895

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	7.45	-53.98	0	4	-1	60	317.184	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	5.46	-13.36	1	4	0	58	318.192	4	↓ MOL2 SDF SMILES Flexibase

37835148

Analogs

35148532
35148531
35148534
35148533
35149818

Draw Identity 99% 90% 80% 70%

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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)	1.87	7.14	-53.39	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.72	-14.2	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

37835149

Analogs

35148532
35148531
35148534
35148533
35149818

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.87	7.13	-53.75	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.19	-14.41	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

37835150

Analogs

35148532
35148531
35148534
35148533
35149818

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.87	7.22	-48.76	0	4	-1	60	252.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	5.23	-9.59	1	4	0	58	253.323	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27547
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 = 27547 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27547&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": "27547"        

    });
</script>

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