ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

5562141

Analogs

12579844
12579849
39896028
39896031
39896032

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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)	3.52	1.47	-10.29	1	5	0	73	391.496	5	↓ MOL2 SDF SMILES Flexibase

5562144

Analogs

12579844
12579849
39896028
39896031
39896032

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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)	3.52	1.33	-9.96	1	5	0	73	391.496	5	↓ MOL2 SDF SMILES Flexibase

5562998

Analogs

6934117
12579876
39895806
39895807
39895851

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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)	3.93	1.46	-11.64	1	5	0	73	405.523	6	↓ MOL2 SDF SMILES Flexibase

5563001

Analogs

6934117
12579876
39895806
39895807
39895851

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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)	3.93	1.45	-11.51	1	5	0	73	405.523	6	↓ MOL2 SDF SMILES Flexibase

11990398

Analogs

11990399

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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)	4.79	14.96	-16.35	1	8	0	119	512.591	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	13.24	-47.21	0	8	-1	125	511.583	8	↓ MOL2 SDF SMILES Flexibase

11990399

Analogs

11990398

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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)	4.79	14.96	-19.6	1	8	0	119	512.591	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.98	13.23	-53.18	0	8	-1	125	511.583	8	↓ MOL2 SDF SMILES Flexibase

21540535

Analogs

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Popular Name: ethyl ethyl

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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)	3.21	9.28	-9.71	0	4	0	47	346.235	5	↓ MOL2 SDF SMILES Flexibase

36635928

Analogs

36635929

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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)	2.78	8.74	-12.64	1	6	0	82	411.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.66	-44.71	0	6	-1	89	410.45	5	↓ MOL2 SDF SMILES Flexibase

36635929

Analogs

36635928

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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)	2.78	8.73	-12.84	1	6	0	82	411.458	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	6.65	-45.42	0	6	-1	89	410.45	5	↓ MOL2 SDF SMILES Flexibase

36635930

Analogs

36635931
39895932
39895933
39895977
39895978

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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	9.37	-11.35	1	6	0	82	461.465	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.31	-39.06	0	6	-1	89	460.457	6	↓ MOL2 SDF SMILES Flexibase

36635931

Analogs

39895932
39895933
39895977
39895978
36635930

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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	9.37	-11.47	1	6	0	82	461.465	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.3	-39.63	0	6	-1	89	460.457	6	↓ MOL2 SDF SMILES Flexibase

36635932

Analogs

36635933

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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)	3.49	10.17	-13.66	1	6	0	82	421.522	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	8.24	-43.02	0	6	-1	89	420.514	5	↓ MOL2 SDF SMILES Flexibase

36635933

Analogs

36635932

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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)	3.49	10.16	-13.43	1	6	0	82	421.522	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.67	8.24	-43.63	0	6	-1	89	420.514	5	↓ MOL2 SDF SMILES Flexibase

36635934

Analogs

36635935

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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)	3.29	9.31	-11.99	1	6	0	82	427.913	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.24	-41.59	0	6	-1	89	426.905	5	↓ MOL2 SDF SMILES Flexibase

36635935

Analogs

36635934

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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)	3.29	9.3	-12.13	1	6	0	82	427.913	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	7.23	-42.3	0	6	-1	89	426.905	5	↓ MOL2 SDF SMILES Flexibase

12538303

Analogs

2627769

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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)	0.87	2.99	-10.61	1	4	0	63	289.765	2	↓ MOL2 SDF SMILES Flexibase

13014453

Analogs

32626711

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Popular Name: ethyl ethyl

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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)	1.81	9.23	-12.74	0	6	0	73	349.408	7	↓ MOL2 SDF SMILES Flexibase

22739554

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)	3.84	10.24	-11.3	0	3	0	37	358.29	4	↓ MOL2 SDF SMILES Flexibase

62569439

Analogs

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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)	4.63	13.22	-18.06	0	7	0	77	493.054	9	↓ MOL2 SDF SMILES Flexibase

62580554

Analogs

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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)	0.77	6.88	-22.18	0	9	0	106	443.547	10	↓ MOL2 SDF SMILES Flexibase

24986807

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)	1.50	9.16	-16.87	0	5	0	58	366.508	6	↓ MOL2 SDF SMILES Flexibase

56897670

Analogs

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Popular Name: Go-919 Go-919

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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)	1.81	6.31	-5.79	0	5	0	50	298.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.54	-37.85	1	5	1	51	299.416	5	↓ MOL2 SDF SMILES Flexibase

56897671

Analogs

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Popular Name: Go-919 Go-919

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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)	1.81	5.99	-6.41	0	5	0	50	298.408	5	↓ MOL2 SDF SMILES Flexibase

56897688

Analogs

2022

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Popular Name: CI-946 CI-946

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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)	2.12	6.57	-11.63	1	4	0	49	296.779	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	4.67	-39.92	0	4	-1	56	295.771	2	↓ MOL2 SDF SMILES Flexibase

57945378

Analogs

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Popular Name: ethyl ethyl

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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	7.17	-17.74	1	7	0	85	378.45	9	↓ MOL2 SDF SMILES Flexibase

57985079

Analogs

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Popular Name: ethyl ethyl

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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)	1.34	4.95	-14.58	0	7	0	86	345.38	6	↓ MOL2 SDF SMILES Flexibase

57995317

Analogs

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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)	2.54	10.7	-14.34	0	7	0	74	419.528	9	↓ MOL2 SDF SMILES Flexibase

57995457

Analogs

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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)	2.43	10.64	-34.38	1	5	1	51	361.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	8.83	-7.82	0	5	0	50	360.479	7	↓ MOL2 SDF SMILES Flexibase

57995459

Analogs

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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)	2.43	10.55	-33.56	1	5	1	51	361.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	8.59	-7.25	0	5	0	50	360.479	7	↓ MOL2 SDF SMILES Flexibase

58132455

Analogs

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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)	2.21	8.61	-8.61	0	5	0	56	327.789	5	↓ MOL2 SDF SMILES Flexibase

59110491

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)	2.75	8.43	-18.14	0	7	0	94	482.612	5	↓ MOL2 SDF SMILES Flexibase

14008032

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)	2.67	8.11	-13	0	5	0	78	390.873	3	↓ MOL2 SDF SMILES Flexibase

1790086

Analogs

39896957
39896958
39897170
39897171
39897261

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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)	5.08	3.36	-10.13	1	5	0	73	475.52	5	↓ MOL2 SDF SMILES Flexibase

1790096

Analogs

2401485
2401487

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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)	5.14	2.17	-8.23	1	5	0	73	477.948	5	↓ MOL2 SDF SMILES Flexibase

1790098

Analogs

2401485
2401487

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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)	5.14	2.18	-8.41	1	5	0	73	477.948	5	↓ MOL2 SDF SMILES Flexibase

1790101

Analogs

2406360
2406362

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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)	5.54	2.39	-8.1	1	5	0	73	491.975	5	↓ MOL2 SDF SMILES Flexibase

1790105

Analogs

2406360
2406362

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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)	5.54	2.41	-8.05	1	5	0	73	491.975	5	↓ MOL2 SDF SMILES Flexibase

1790108

Analogs

2401485
2401487

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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)	5.59	2.51	-8.36	1	5	0	73	491.975	5	↓ MOL2 SDF SMILES Flexibase

1790111

Analogs

2401485
2401487

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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)	5.59	2.5	-8.25	1	5	0	73	491.975	5	↓ MOL2 SDF SMILES Flexibase

1790216

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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)	4.53	4.09	-8.51	0	5	0	70	430.888	6	↓ MOL2 SDF SMILES Flexibase

1790218

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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)	4.53	4.3	-9.42	0	5	0	70	430.888	6	↓ MOL2 SDF SMILES Flexibase

1790223

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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)	4.55	4.07	-9.93	0	5	0	70	430.888	6	↓ MOL2 SDF SMILES Flexibase

1790227

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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)	4.55	4.08	-9.56	0	5	0	70	430.888	6	↓ MOL2 SDF SMILES Flexibase

1790230

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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)	5.18	3.94	-8.38	0	5	0	70	465.333	6	↓ MOL2 SDF SMILES Flexibase

1790233

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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)	5.18	4.18	-9.34	0	5	0	70	465.333	6	↓ MOL2 SDF SMILES Flexibase

1790235

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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)	5.18	4.22	-10.47	0	5	0	70	465.333	6	↓ MOL2 SDF SMILES Flexibase

1790238

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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)	5.18	3.9	-8.95	0	5	0	70	465.333	6	↓ MOL2 SDF SMILES Flexibase

1790241

Analogs

8717759
8717760

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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)	5.18	3.96	-10.83	0	5	0	70	465.333	6	↓ MOL2 SDF SMILES Flexibase

1790242

Analogs

8717759
8717760

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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)	5.18	3.93	-11.32	0	5	0	70	465.333	6	↓ MOL2 SDF SMILES Flexibase

1790252

Analogs

16758863

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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)	4.71	3.47	-9.83	0	5	0	70	475.339	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 1683
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 = 1683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=1683&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": "1683"        

    });
</script>

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