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ZINC Item

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61439702

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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)	2.57	6.16	-47.45	4	3	1	56	262.402	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.22	-86.14	5	3	2	58	263.41	2	↓ MOL2 SDF SMILES Flexibase

61440235

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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)	4.33	9.27	-8.45	1	3	0	52	285.416	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	9.36	-34.43	2	3	1	54	286.424	2	↓ MOL2 SDF SMILES Flexibase

61440237

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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)	4.33	9.22	-9.87	1	3	0	52	285.416	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	9.09	-24.81	2	3	1	54	286.424	2	↓ MOL2 SDF SMILES Flexibase

61440239

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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)	4.33	9.05	-8.04	1	3	0	52	285.416	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	9.14	-33.25	2	3	1	54	286.424	2	↓ MOL2 SDF SMILES Flexibase

61440242

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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)	4.33	9.44	-9.88	1	3	0	52	285.416	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	9.31	-25.01	2	3	1	54	286.424	2	↓ MOL2 SDF SMILES Flexibase

61440246

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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)	5.02	9.92	-8.32	1	3	0	52	299.443	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	9.99	-34.62	2	3	1	54	300.451	3	↓ MOL2 SDF SMILES Flexibase

61440249

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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)	5.02	9.67	-7.88	1	3	0	52	299.443	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	9.74	-33.63	2	3	1	54	300.451	3	↓ MOL2 SDF SMILES Flexibase

61440252

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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)	5.02	10.09	-9.87	1	3	0	52	299.443	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	10.24	-29.81	2	3	1	54	300.451	3	↓ MOL2 SDF SMILES Flexibase

61440255

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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)	5.02	9.84	-9.87	1	3	0	52	299.443	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.02	10	-29.67	2	3	1	54	300.451	3	↓ MOL2 SDF SMILES Flexibase

61440257

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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)	4.33	8.67	-10.4	1	3	0	52	271.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	8.71	-33.74	2	3	1	54	272.397	2	↓ MOL2 SDF SMILES Flexibase

61440258

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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)	4.33	8.93	-9.67	1	3	0	52	271.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	8.57	-25.51	2	3	1	54	272.397	2	↓ MOL2 SDF SMILES Flexibase

61440260

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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)	4.33	8.93	-9.64	1	3	0	52	271.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	8.97	-29.36	2	3	1	54	272.397	2	↓ MOL2 SDF SMILES Flexibase

61440263

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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)	4.33	8.67	-10.4	1	3	0	52	271.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	8.74	-33.93	2	3	1	54	272.397	2	↓ MOL2 SDF SMILES Flexibase

61440501

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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)	3.35	6.38	-51.79	4	3	1	56	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.42	-89.18	5	3	2	58	277.437	3	↓ MOL2 SDF SMILES Flexibase

61440502

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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)	3.35	6.64	-51.1	4	3	1	56	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.1	-94.57	5	3	2	58	277.437	3	↓ MOL2 SDF SMILES Flexibase

61440503

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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)	3.35	6.64	-51.08	4	3	1	56	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.69	-91.21	5	3	2	58	277.437	3	↓ MOL2 SDF SMILES Flexibase

61440505

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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)	3.35	6.38	-51.8	4	3	1	56	276.429	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.47	-91.95	5	3	2	58	277.437	3	↓ MOL2 SDF SMILES Flexibase

61440514

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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)	3.35	6.99	-52.43	4	3	1	56	290.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.03	-90.44	5	3	2	58	291.464	3	↓ MOL2 SDF SMILES Flexibase

61440516

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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)	3.35	7.03	-51.68	4	3	1	56	290.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.5	-95.69	5	3	2	58	291.464	3	↓ MOL2 SDF SMILES Flexibase

61440517

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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)	3.35	7.07	-52.03	4	3	1	56	290.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.13	-93.11	5	3	2	58	291.464	3	↓ MOL2 SDF SMILES Flexibase

61440519

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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)	3.35	7.24	-51.45	4	3	1	56	290.456	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.71	-95.8	5	3	2	58	291.464	3	↓ MOL2 SDF SMILES Flexibase

70338737

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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	4.95	-6.92	3	4	0	64	277.393	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	5.01	-26.12	4	4	1	65	278.401	3	↓ MOL2 SDF SMILES Flexibase

70338738

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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	5.1	-8.41	3	4	0	64	277.393	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	5.15	-22.78	4	4	1	65	278.401	3	↓ MOL2 SDF SMILES Flexibase

70338740

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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	5.1	-8.41	3	4	0	64	277.393	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	5.18	-22.49	4	4	1	65	278.401	3	↓ MOL2 SDF SMILES Flexibase

70338742

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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	4.95	-6.93	3	4	0	64	277.393	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	5.04	-25.61	4	4	1	65	278.401	3	↓ MOL2 SDF SMILES Flexibase

37490977

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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)	3.14	4.22	-8.1	2	4	0	58	278.377	3	↓ MOL2 SDF SMILES Flexibase

37490978

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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)	3.14	4.08	-8.39	2	4	0	58	278.377	3	↓ MOL2 SDF SMILES Flexibase

37490979

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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)	3.14	4.08	-8.41	2	4	0	58	278.377	3	↓ MOL2 SDF SMILES Flexibase

37490980

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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)	3.14	4.22	-8.1	2	4	0	58	278.377	3	↓ MOL2 SDF SMILES Flexibase

37491051

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	4.93	-8.04	2	3	0	49	248.351	2	↓ MOL2 SDF SMILES Flexibase

37491052

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	4.79	-8.41	2	3	0	49	248.351	2	↓ MOL2 SDF SMILES Flexibase

37491053

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	4.79	-8.42	2	3	0	49	248.351	2	↓ MOL2 SDF SMILES Flexibase

37491054

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	4.93	-8.03	2	3	0	49	248.351	2	↓ MOL2 SDF SMILES Flexibase

37491067

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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	5.15	-7.88	2	4	0	58	292.404	4	↓ MOL2 SDF SMILES Flexibase

37491068

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	5	-8.14	2	4	0	58	292.404	4	↓ MOL2 SDF SMILES Flexibase

37491069

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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	5	-8.17	2	4	0	58	292.404	4	↓ MOL2 SDF SMILES Flexibase

37491070

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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	5.15	-7.87	2	4	0	58	292.404	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 216354
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 = 216354 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=216354&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": "216354"        

    });
</script>

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