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ZINC Item

Suppliers, Protomers, & Similar Substances

20130176

Analogs

9007621

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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)	4.51	11.02	-57.95	0	8	-1	91	535.661	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	13.35	-74.82	1	8	0	93	536.669	12	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.51	12.38	-52.12	2	8	1	90	537.677	12	↓ MOL2 SDF SMILES Flexibase

20130178

Analogs

9007621

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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)	4.51	10.98	-58.14	0	8	-1	91	535.661	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	13.31	-76.72	1	8	0	93	536.669	12	↓ MOL2 SDF SMILES Flexibase

17993847

Analogs

33723674
33723675
33724104
33724105
34933611

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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)	2.73	7.26	-64.88	0	9	-1	108	493.536	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.52	-77.06	1	9	0	110	494.544	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	8.76	-54.64	2	9	1	107	495.552	10	↓ MOL2 SDF SMILES Flexibase

19864142

Analogs

19864146
33671885
33671886
6382374
6382518

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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)	3.47	9.32	-48.27	0	6	-1	73	451.518	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	11.65	-60.6	1	6	0	74	452.526	7	↓ MOL2 SDF SMILES Flexibase

19864146

Analogs

6382374
6382518

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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)	3.47	9.47	-69.32	0	6	-1	73	451.518	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	11.8	-83.82	1	6	0	74	452.526	7	↓ MOL2 SDF SMILES Flexibase

19864150

Analogs

19864154
33674933
33674934
33698041
33698043

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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)	3.51	9.48	-59.73	0	6	-1	73	451.518	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	11.82	-73.64	1	6	0	74	452.526	7	↓ MOL2 SDF SMILES Flexibase

19864154

Analogs

33674933
33674934
33698041
33698043
33701402

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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)	3.51	9.82	-59.4	0	6	-1	73	451.518	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	12.14	-77.94	1	6	0	74	452.526	7	↓ MOL2 SDF SMILES Flexibase

19996535

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)	3.50	8.04	-54.26	0	6	-1	73	502.36	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.37	-67.58	1	6	0	74	503.368	7	↓ MOL2 SDF SMILES Flexibase

19996539

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)	3.50	8.53	-53.43	0	6	-1	73	502.36	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	10.87	-73.58	1	6	0	74	503.368	7	↓ MOL2 SDF SMILES Flexibase

19997221

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)	4.49	8.83	-50.79	0	6	-1	73	508.809	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	11.17	-65.85	1	6	0	74	509.817	7	↓ MOL2 SDF SMILES Flexibase

19997225

Analogs

34944018

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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	9.27	-54.71	0	6	-1	73	508.809	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	11.59	-75.67	1	6	0	74	509.817	7	↓ MOL2 SDF SMILES Flexibase

19997280

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)	4.72	10.31	-56.21	0	6	-1	73	482	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	12.63	-74.26	1	6	0	74	483.008	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	11.81	-53.77	2	6	1	71	484.016	8	↓ MOL2 SDF SMILES Flexibase

19997284

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)	4.72	9.82	-57.1	0	6	-1	73	482	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.72	12.15	-69.7	1	6	0	74	483.008	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	11.33	-48.17	2	6	1	71	484.016	8	↓ MOL2 SDF SMILES Flexibase

19997504

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)	3.99	8.51	-57.74	0	6	-1	73	518.815	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	10.84	-69.02	1	6	0	74	519.823	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.01	-47.92	2	6	1	71	520.831	7	↓ MOL2 SDF SMILES Flexibase

19997508

Analogs

40076780
40076781

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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)	3.99	8.92	-52.48	0	6	-1	73	518.815	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	11.25	-71.44	1	6	0	74	519.823	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.43	-54.22	2	6	1	71	520.831	7	↓ MOL2 SDF SMILES Flexibase

19997580

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)	2.85	7.5	-57.23	0	8	-1	91	499.971	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	9.83	-77.52	1	8	0	93	500.979	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	9.01	-59.68	2	8	1	90	501.987	9	↓ MOL2 SDF SMILES Flexibase

19997584

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)	2.85	7.15	-57.1	0	8	-1	91	499.971	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	9.48	-71.03	1	8	0	93	500.979	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.85	8.66	-52.36	2	8	1	90	501.987	9	↓ MOL2 SDF SMILES Flexibase

20358274

Analogs

40075377
40075378
40077268
40077269
40077496

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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)	3.71	9	-63.06	0	8	-1	91	507.607	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	11.34	-79.33	1	8	0	93	508.615	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.52	-50.4	2	8	1	90	509.623	11	↓ MOL2 SDF SMILES Flexibase

20358275

Analogs

40075000
40075002
40077268
40077269
40077496

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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)	3.71	8.27	-62.14	0	8	-1	91	507.607	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	10.6	-77.91	1	8	0	93	508.615	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	9.78	-48.89	2	8	1	90	509.623	11	↓ MOL2 SDF SMILES Flexibase

12535798

Analogs

19927929
9042951

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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)	2.17	6.62	-61.91	0	8	-1	91	465.526	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	7.83	-60.06	2	8	1	90	467.542	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	8.86	-59.32	1	8	1	87	467.542	9	↓ MOL2 SDF SMILES Flexibase

12535799

Analogs

12535800
9271580

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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)	3.09	7.55	-59.05	0	6	-1	73	437.491	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.99	-54.28	2	6	1	71	439.507	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	9.88	-73.31	1	6	0	74	438.499	7	↓ MOL2 SDF SMILES Flexibase

12535800

Analogs

39847595
39847596
12535799

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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)	3.09	8.62	-59.61	0	6	-1	73	437.491	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.86	-56.93	2	6	1	71	439.507	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	10.95	-75.62	1	6	0	74	438.499	7	↓ MOL2 SDF SMILES Flexibase

12535801

Analogs

12535802
8920749

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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)	2.48	8.05	-57.76	0	9	-1	119	450.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.3	-63.47	2	9	1	117	452.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	10.39	-71.9	1	9	0	120	451.479	8	↓ MOL2 SDF SMILES Flexibase

12535802

Analogs

8920749

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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)	2.48	8.45	-57.4	0	9	-1	119	450.471	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	9.68	-70.07	2	9	1	117	452.487	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	10.78	-79.68	1	9	0	120	451.479	8	↓ MOL2 SDF SMILES Flexibase

13127759

Analogs

17993847
33723674
33723675
33724104
33724105

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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)	2.73	7.66	-63.66	0	9	-1	108	493.536	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	9.93	-84.88	1	9	0	110	494.544	10	↓ MOL2 SDF SMILES Flexibase

13426774

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)	3.37	7.93	-54.63	0	6	-1	73	457.909	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	9.18	-59.24	2	6	1	71	459.925	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	10.27	-67.88	1	6	0	74	458.917	7	↓ MOL2 SDF SMILES Flexibase

13426775

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)	3.37	8.42	-53.71	0	6	-1	73	457.909	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.81	9.67	-63.92	2	6	1	71	459.925	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	10.75	-73.92	1	6	0	74	458.917	7	↓ MOL2 SDF SMILES Flexibase

13426834

Analogs

39847603
39847604

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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)	3.26	7.19	-58.36	0	7	-1	82	469.945	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	8.43	-59.54	2	7	1	81	471.961	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	9.52	-71.69	1	7	0	83	470.953	8	↓ MOL2 SDF SMILES Flexibase

13426836

Analogs

39847603
39847604

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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)	3.26	7.66	-57.06	0	7	-1	82	469.945	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	8.91	-64.1	2	7	1	81	471.961	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	10	-77.38	1	7	0	83	470.953	8	↓ MOL2 SDF SMILES Flexibase

13427153

Analogs

33595471
33595473
33595476

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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	9.14	-60.31	0	7	-1	82	477.581	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	10.42	-57.4	2	7	1	81	479.597	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	11.46	-72.44	1	7	0	83	478.589	10	↓ MOL2 SDF SMILES Flexibase

13427154

Analogs

33595471
33595473
33595476

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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	9.1	-60.94	0	7	-1	82	477.581	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	10.38	-57.71	2	7	1	81	479.597	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	11.43	-74.54	1	7	0	83	478.589	10	↓ MOL2 SDF SMILES Flexibase

13427157

Analogs

40091904
40091906
40092042
40092044

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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)	3.60	8.93	-60.59	0	7	-1	82	475.565	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	10.21	-57.86	2	7	1	81	477.581	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	11.19	-57.35	1	7	1	77	477.581	10	↓ MOL2 SDF SMILES Flexibase

13427159

Analogs

40091904
40091906
40092042
40092044

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)	3.60	8.89	-61.17	0	7	-1	82	475.565	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	10.18	-58	2	7	1	81	477.581	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	11.15	-58.41	1	7	1	77	477.581	10	↓ MOL2 SDF SMILES Flexibase

13427175

Analogs

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)	3.78	9.93	-60.13	0	7	-1	82	477.581	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	12.26	-77.69	1	7	0	83	478.589	9	↓ MOL2 SDF SMILES Flexibase

13427177

Analogs

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)	3.78	9.98	-59.76	0	7	-1	82	477.581	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	12.31	-75.63	1	7	0	83	478.589	9	↓ MOL2 SDF SMILES Flexibase

13427178

Analogs

19929408
19929411
33583442
33583444

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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)	3.39	8.58	-58.76	0	8	-1	91	493.58	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	10.91	-77.24	1	8	0	93	494.588	10	↓ MOL2 SDF SMILES Flexibase

13427180

Analogs

19929408
19929411
33583442
33583444

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)	3.39	8.62	-58.61	0	8	-1	91	493.58	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	10.94	-75.41	1	8	0	93	494.588	10	↓ MOL2 SDF SMILES Flexibase

13427476

Analogs

17123750
17123751
40080131
40080133
9041443

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)	3.64	8.52	-57.12	0	7	-1	82	483.972	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	10.16	-48.36	2	7	1	81	485.988	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	10.85	-71.39	1	7	0	83	484.98	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26149
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 = 26149 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26149&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": "26149"        

    });
</script>

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