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ZINC Item

Suppliers, Protomers, & Similar Substances

20128727

Analogs

37997549
37997550

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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)	2.60	6.97	-34.42	2	2	1	16	239.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	8.39	-106.81	3	2	2	21	240.416	6	↓ MOL2 SDF SMILES Flexibase

20128734

Analogs

37997569
37997570

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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)	2.98	7.57	-34.86	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	9	-107.84	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

20128772

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)	3.16	7.67	-34.59	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.98	-104.89	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

20128773

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)	3.16	7.66	-33.89	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	8.98	-104.95	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

20128845

Analogs

37997596
37997597

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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)	3.54	7.7	-35.59	2	2	1	16	318.304	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.12	-112.55	3	2	2	21	319.312	6	↓ MOL2 SDF SMILES Flexibase

20128851

Analogs

41202882
41202885

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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	8.5	-34.8	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	9.81	-104.96	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

20128852

Analogs

41202882
41202885

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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	8.49	-34.02	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.39	9.81	-105.02	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

20128869

Analogs

37997579
37997580

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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)	2.83	7.8	-34.59	2	2	1	16	253.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	9.22	-106.97	3	2	2	21	254.443	6	↓ MOL2 SDF SMILES Flexibase

20128873

Analogs

37997646
37997647

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	7.59	-35.54	2	2	1	16	273.853	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	9.01	-112.33	3	2	2	21	274.861	6	↓ MOL2 SDF SMILES Flexibase

20128886

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)	3.67	8.52	-34.27	2	2	1	16	267.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.84	-102.44	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

20128887

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)	3.67	8.64	-32.95	2	2	1	16	267.462	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	9.83	-102.42	3	2	2	21	268.47	7	↓ MOL2 SDF SMILES Flexibase

36122760

Analogs

41202395
41202398
19913191
19913192

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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)	3.72	8.95	-32.53	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	10.15	-102.35	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70089654

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)	3.87	8.66	-32.59	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	9.84	-102.48	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70089655

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)	3.87	8.63	-31.9	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	9.83	-102.76	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70089952

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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)	3.54	8.18	-34.35	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.36	-103.5	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

70089953

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)	3.54	8.15	-33.64	2	2	1	16	267.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.35	-103.74	3	2	2	21	268.47	6	↓ MOL2 SDF SMILES Flexibase

70090043

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)	3.78	8.79	-35.19	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.97	-105	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70090044

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)	3.78	8.77	-34.49	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	9.96	-105.3	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70091860

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)	4.01	9.02	-34.29	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.06	-101.42	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70091861

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)	4.01	9	-33.31	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.05	-101.94	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70091862

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)	4.01	8.91	-33.68	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.1	-101.63	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

70091863

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)	4.01	8.87	-33.17	2	2	1	16	281.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	10.05	-101.66	3	2	2	21	282.497	6	↓ MOL2 SDF SMILES Flexibase

41202395

Analogs

41202398
19913191
19913192
36122760

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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)	4.29	9.74	-32.36	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.94	-102.46	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

41202398

Analogs

41202395
19913191
19913192

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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)	4.29	9.72	-31.65	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.29	10.94	-102.49	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

41202882

Analogs

41202885
20128851
20128852

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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)	3.96	9.26	-34.12	2	2	1	16	281.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.46	-103.39	3	2	2	21	282.497	7	↓ MOL2 SDF SMILES Flexibase

41202885

Analogs

41202882
20128851
20128852

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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)	3.96	9.24	-33.35	2	2	1	16	281.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	10.46	-103.48	3	2	2	21	282.497	7	↓ MOL2 SDF SMILES Flexibase

41203050

Analogs

41203053
21502622
21502624

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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)	4.20	9.87	-34.97	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	11.07	-105.04	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

41203053

Analogs

41203050
21502622
21502624

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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)	4.20	9.85	-34.27	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	11.06	-105.06	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

37200187

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)	4.24	9.73	-30.73	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	10.64	-100.51	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

37200189

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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)	4.24	9.73	-30.72	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	10.64	-100.29	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

37200231

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)	4.23	8.63	-32.79	2	2	1	16	346.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.81	-102.47	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase

37200232

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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)	4.23	8.63	-32.98	2	2	1	16	346.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.81	-102.59	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase

37229284

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)	3.91	8.98	-33.68	2	2	1	16	281.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.18	-101.15	3	2	2	21	282.497	7	↓ MOL2 SDF SMILES Flexibase

37229286

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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)	3.91	8.75	-34.61	2	2	1	16	281.489	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	10.16	-101.48	3	2	2	21	282.497	7	↓ MOL2 SDF SMILES Flexibase

37229392

Analogs

44516867
44516869
44517854
44517855

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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)	3.90	8.12	-33.67	2	2	1	16	332.331	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.34	-103.42	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

37229394

Analogs

44516867
44516869
44517854
44517855

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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)	3.90	8.16	-34.51	2	2	1	16	332.331	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.90	9.35	-103.48	3	2	2	21	333.339	6	↓ MOL2 SDF SMILES Flexibase

37233684

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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)	4.15	9.86	-33.15	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	10.78	-102.98	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

37233686

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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)	4.15	9.57	-33.98	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	10.8	-102.75	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

37233746

Analogs

44516867
44516869
44517854
44517855

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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)	4.14	8.76	-35.35	2	2	1	16	346.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	9.95	-105.04	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase

37233749

Analogs

44516867
44516869
44517854
44517855

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)	4.14	8.75	-34.51	2	2	1	16	346.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	9.95	-105.1	3	2	2	21	347.366	6	↓ MOL2 SDF SMILES Flexibase

41632083

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)	4.43	10.1	-34.05	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	11.17	-101.38	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

41632086

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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)	4.43	10.08	-33.07	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	11.16	-101.66	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

41632089

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)	4.43	9.98	-33.44	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	11.17	-101.64	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

41632092

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)	4.43	9.95	-32.95	2	2	1	16	295.516	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.43	11.15	-101.41	3	2	2	21	296.524	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25504
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 = 25504 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25504&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": "25504"        

    });
</script>

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