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61698033

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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)	2.68	8.92	-46.2	3	2	1	31	293.862	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	8.59	-2.57	2	2	0	29	292.854	3	↓ MOL2 SDF SMILES Flexibase

61698034

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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)	2.68	8.91	-46.38	3	2	1	31	293.862	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	8.59	-2.05	2	2	0	29	292.854	3	↓ MOL2 SDF SMILES Flexibase

61698035

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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)	4.94	10.68	-40.54	2	2	1	20	307.889	4	↓ MOL2 SDF SMILES Flexibase

61698036

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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)	4.94	10.68	-40.8	2	2	1	20	307.889	4	↓ MOL2 SDF SMILES Flexibase

61698037

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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)	2.82	9.09	-45.98	3	2	1	31	338.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	8.76	-2.44	2	2	0	29	337.305	3	↓ MOL2 SDF SMILES Flexibase

61698038

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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)	2.82	9.08	-46.32	3	2	1	31	338.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	8.75	-1.94	2	2	0	29	337.305	3	↓ MOL2 SDF SMILES Flexibase

61701885

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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)	4.07	7.89	-3.54	2	2	0	29	244.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	8.3	-27.53	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase

61701886

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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)	4.07	7.97	-3.54	2	2	0	29	244.382	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	8.5	-27.12	3	2	1	30	245.39	2	↓ MOL2 SDF SMILES Flexibase

52841375

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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)	3.58	8.44	-5.01	2	5	0	75	275.352	3	↓ MOL2 SDF SMILES Flexibase

52841376

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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)	3.58	8.72	-4.83	2	5	0	75	275.352	3	↓ MOL2 SDF SMILES Flexibase

52857637

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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)	4.00	8.22	-44.79	3	2	1	31	279.835	3	↓ MOL2 SDF SMILES Flexibase

52857639

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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)	4.00	8.45	-44.61	3	2	1	31	279.835	3	↓ MOL2 SDF SMILES Flexibase

52859046

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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)	4.62	9.05	-6.08	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

52859047

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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)	4.62	9.36	-5.9	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

52860192

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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)	3.20	7.87	-31.36	4	3	1	55	292.834	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.86	-2.43	3	3	0	53	291.826	3	↓ MOL2 SDF SMILES Flexibase

52860706

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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)	3.13	6.9	-6.03	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	6.78	-32.35	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

52860707

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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)	3.13	7.14	-5.89	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.1	-32.41	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

52906020

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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)	3.18	7.44	-27.71	4	3	1	55	292.834	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.42	-4.33	3	3	0	53	291.826	3	↓ MOL2 SDF SMILES Flexibase

52906022

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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)	3.11	6.28	-5.69	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	6.31	-29.63	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

52906023

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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)	3.11	6.55	-6	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	6.66	-29.39	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

52907678

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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)	4.59	9.33	-9.55	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

52907680

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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)	4.59	9.62	-9.29	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

52908966

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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	10.45	-7.26	0	2	0	27	274.795	2	↓ MOL2 SDF SMILES Flexibase

52908967

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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	10.73	-6.57	0	2	0	27	274.795	2	↓ MOL2 SDF SMILES Flexibase

62787013

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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)	4.00	8.22	-47.32	3	2	1	31	279.835	3	↓ MOL2 SDF SMILES Flexibase

62787014

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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)	4.00	8.47	-47.08	3	2	1	31	279.835	3	↓ MOL2 SDF SMILES Flexibase

62788457

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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)	4.62	9.01	-7.02	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

62788458

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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)	4.62	9.41	-7.06	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

62788955

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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)	3.20	7.92	-33.49	4	3	1	55	292.834	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	8.84	-3.09	3	3	0	53	291.826	3	↓ MOL2 SDF SMILES Flexibase

62789520

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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)	3.13	6.85	-5.19	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	6.78	-34.31	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

62789521

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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)	3.13	7.16	-5.39	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.09	-33.86	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

62793129

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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)	4.00	8.18	-46.74	3	2	1	31	279.835	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.78	-2.31	2	2	0	29	278.827	3	↓ MOL2 SDF SMILES Flexibase

62793130

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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)	4.00	8.48	-46.15	3	2	1	31	279.835	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.08	-2.22	2	2	0	29	278.827	3	↓ MOL2 SDF SMILES Flexibase

62794267

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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)	3.20	8.04	-33.76	4	3	1	55	292.834	3	↓ MOL2 SDF SMILES Flexibase

62794678

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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)	3.13	6.83	-7.01	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	6.79	-35.01	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

62794679

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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)	3.13	7.13	-6.87	3	4	0	62	307.825	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.08	-34.66	4	4	1	63	308.833	3	↓ MOL2 SDF SMILES Flexibase

62795986

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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)	4.62	9.39	-9.21	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

62795987

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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)	4.62	9.66	-9.06	2	2	0	29	308.878	3	↓ MOL2 SDF SMILES Flexibase

69514607

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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)	3.31	8.32	-57.25	2	4	-1	69	273.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	6.34	-6.77	3	4	0	67	274.364	3	↓ MOL2 SDF SMILES Flexibase

69514613

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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)	3.31	8.62	-56.18	2	4	-1	69	273.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	6.63	-6.63	3	4	0	67	274.364	3	↓ MOL2 SDF SMILES Flexibase

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filter.purchasability = annotated
page.format = targets
page.num = 1

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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 = 1541 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1541&filter.purchasability=annotated

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "1541"        

    });
</script>

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