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40232348

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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)	4.68	13.87	-15.91	0	5	0	47	413.521	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	14.54	-31.97	1	5	1	49	414.529	8	↓ MOL2 SDF SMILES Flexibase

40232543

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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)	4.68	13.26	-16.4	0	5	0	47	419.912	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	13.92	-35.41	1	5	1	49	420.92	7	↓ MOL2 SDF SMILES Flexibase

40232571

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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)	5.35	14.39	-15.01	0	5	0	47	447.966	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.35	15.05	-34.59	1	5	1	49	448.974	8	↓ MOL2 SDF SMILES Flexibase

40232771

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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)	5.29	13.81	-16.5	0	5	0	47	454.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.29	14.47	-36.43	1	5	1	49	455.365	7	↓ MOL2 SDF SMILES Flexibase

40232801

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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)	5.96	14.94	-15.1	0	5	0	47	482.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.96	15.6	-35.67	1	5	1	49	483.419	8	↓ MOL2 SDF SMILES Flexibase

40233113

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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	13.3	-17.84	0	5	0	47	419.912	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	13.96	-34.24	1	5	1	49	420.92	7	↓ MOL2 SDF SMILES Flexibase

40233145

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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)	5.31	14.42	-16.53	0	5	0	47	447.966	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	15.09	-33.34	1	5	1	49	448.974	8	↓ MOL2 SDF SMILES Flexibase

40233393

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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)	3.62	12.64	-19.85	0	6	0	57	415.493	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	13.28	-33.7	1	6	1	58	416.501	8	↓ MOL2 SDF SMILES Flexibase

40233426

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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	13.77	-18.53	0	6	0	57	443.547	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.29	14.41	-32.71	1	6	1	58	444.555	9	↓ MOL2 SDF SMILES Flexibase

40233645

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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)	5.42	15.43	-17.07	0	5	0	47	441.575	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.42	16.09	-34.01	1	5	1	49	442.583	8	↓ MOL2 SDF SMILES Flexibase

40233681

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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)	6.09	16.58	-15.63	0	5	0	47	469.629	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.09	17.25	-32.94	1	5	1	49	470.637	9	↓ MOL2 SDF SMILES Flexibase

40233926

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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)	4.40	13.49	-17.22	0	5	0	47	399.494	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.40	14.17	-34.17	1	5	1	49	400.502	7	↓ MOL2 SDF SMILES Flexibase

40233960

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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	14.65	-15.82	0	5	0	47	427.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.08	15.3	-33.09	1	5	1	49	428.556	8	↓ MOL2 SDF SMILES Flexibase

40234257

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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	13.41	-17.34	0	5	0	47	399.494	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.43	14.09	-34.06	1	5	1	49	400.502	7	↓ MOL2 SDF SMILES Flexibase

40234288

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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)	5.10	14.57	-15.95	0	5	0	47	427.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.10	15.23	-32.9	1	5	1	49	428.556	8	↓ MOL2 SDF SMILES Flexibase

40234447

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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)	4.83	14.16	-17.26	0	5	0	47	413.521	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.83	14.83	-34.07	1	5	1	49	414.529	7	↓ MOL2 SDF SMILES Flexibase

40234480

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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)	5.50	15.31	-15.84	0	5	0	47	441.575	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.50	15.99	-32.94	1	5	1	49	442.583	8	↓ MOL2 SDF SMILES Flexibase

40234690

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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)	4.04	12.04	-18.64	0	6	0	57	415.493	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	12.71	-35.17	1	6	1	58	416.501	8	↓ MOL2 SDF SMILES Flexibase

40234722

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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	13.17	-17.27	0	6	0	57	443.547	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.71	13.84	-34.27	1	6	1	58	444.555	9	↓ MOL2 SDF SMILES Flexibase

40234947

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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)	5.13	14.57	-15.77	0	5	0	47	427.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	15.23	-32.9	1	5	1	49	428.556	8	↓ MOL2 SDF SMILES Flexibase

40235293

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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)	4.92	14.18	-17.01	0	5	0	47	413.521	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	14.85	-33.88	1	5	1	49	414.529	8	↓ MOL2 SDF SMILES Flexibase

40235326

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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	15.33	-15.56	0	5	0	47	441.575	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	16.01	-32.74	1	5	1	49	442.583	9	↓ MOL2 SDF SMILES Flexibase

40235524

Analogs

36185293
20917371

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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)	4.06	12.03	-18.02	0	6	0	57	415.493	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	12.7	-34.94	1	6	1	58	416.501	8	↓ MOL2 SDF SMILES Flexibase

40235558

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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)	4.73	13.16	-16.6	0	6	0	57	443.547	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	13.82	-34.06	1	6	1	58	444.555	9	↓ MOL2 SDF SMILES Flexibase

40235855

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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)	5.52	14.67	-16.83	0	5	0	47	427.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.52	15.34	-33.76	1	5	1	49	428.556	8	↓ MOL2 SDF SMILES Flexibase

40235886

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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)	6.19	15.82	-15.39	0	5	0	47	455.602	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.19	16.48	-32.7	1	5	1	49	456.61	9	↓ MOL2 SDF SMILES Flexibase

40236077

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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)	5.71	15.06	-16.82	0	5	0	47	441.575	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.71	15.73	-33.81	1	5	1	49	442.583	8	↓ MOL2 SDF SMILES Flexibase

40236109

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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)	6.38	16.2	-15.41	0	5	0	47	469.629	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.38	16.86	-31.8	1	5	1	49	470.637	9	↓ MOL2 SDF SMILES Flexibase

40236382

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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)	4.37	13.14	-19.49	0	5	0	47	399.494	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	13.62	-30.54	1	5	1	49	400.502	7	↓ MOL2 SDF SMILES Flexibase

40236384

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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)	4.37	13.15	-22.52	0	5	0	47	399.494	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.37	13.9	-30.21	1	5	1	49	400.502	7	↓ MOL2 SDF SMILES Flexibase

40236444

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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)	5.04	14.3	-20.91	0	5	0	47	427.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.04	15.06	-29.02	1	5	1	49	428.556	8	↓ MOL2 SDF SMILES Flexibase

40236446

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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)	5.04	14.32	-18	0	5	0	47	427.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.04	14.8	-29.41	1	5	1	49	428.556	8	↓ MOL2 SDF SMILES Flexibase

40237041

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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)	5.04	13.65	-18.46	0	5	0	47	433.939	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.04	14.15	-32.8	1	5	1	49	434.947	7	↓ MOL2 SDF SMILES Flexibase

40237043

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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)	5.04	13.67	-21.2	0	5	0	47	433.939	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.04	14.42	-33.03	1	5	1	49	434.947	7	↓ MOL2 SDF SMILES Flexibase

40237104

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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)	5.72	14.81	-19.61	0	5	0	47	461.993	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	15.58	-31.84	1	5	1	49	463.001	8	↓ MOL2 SDF SMILES Flexibase

40237106

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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)	5.72	14.84	-17.03	0	5	0	47	461.993	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.72	15.32	-31.85	1	5	1	49	463.001	8	↓ MOL2 SDF SMILES Flexibase

23030658

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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)	3.93	11.28	-24.28	1	7	0	82	429.476	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.93	11.68	-43.5	2	7	1	84	430.484	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7527
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 = 7527 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7527&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": "7527"        

    });
</script>

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