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ZINC Item

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44824643

Analogs

34428948
34428949
38364069
38364070

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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	10.4	-8.96	0	3	0	44	270.376	7	↓ MOL2 SDF SMILES Flexibase

44824644

Analogs

34428948
34428949
38364069
38364070

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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	10.13	-8	0	3	0	44	270.376	7	↓ MOL2 SDF SMILES Flexibase

44826729

Analogs

34428948
34428949

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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)	3.17	10.15	-7.16	0	3	0	44	270.376	6	↓ MOL2 SDF SMILES Flexibase

44826730

Analogs

34428948
34428949

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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)	3.17	10.13	-9.93	0	3	0	44	270.376	6	↓ MOL2 SDF SMILES Flexibase

44829004

Analogs

44832537
44832539

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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)	1.38	5.56	-7.26	3	3	0	55	262.378	6	↓ MOL2 SDF SMILES Flexibase

44829005

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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)	1.38	5.56	-7.26	3	3	0	55	262.378	6	↓ MOL2 SDF SMILES Flexibase

23040353

Analogs

31870435
36713463
36713465

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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)	2.59	6.63	-12.32	1	4	0	48	277.364	7	↓ MOL2 SDF SMILES Flexibase

23040354

Analogs

31870435
36713463
36713465

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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)	2.59	6.6	-12.39	1	4	0	48	277.364	7	↓ MOL2 SDF SMILES Flexibase

23040483

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)	1.16	6.56	-10.64	2	4	0	58	288.391	6	↓ MOL2 SDF SMILES Flexibase

23040484

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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)	1.16	6.59	-10.63	2	4	0	58	288.391	6	↓ MOL2 SDF SMILES Flexibase

23040485

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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)	1.16	6.84	-18.8	2	4	0	58	288.391	6	↓ MOL2 SDF SMILES Flexibase

23040486

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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)	1.16	6.95	-18.04	2	4	0	58	288.391	6	↓ MOL2 SDF SMILES Flexibase

58342960

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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)	3.30	9.14	-8.56	0	2	0	20	249.329	5	↓ MOL2 SDF SMILES Flexibase

58342961

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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)	3.30	9.19	-8.91	0	2	0	20	249.329	5	↓ MOL2 SDF SMILES Flexibase

69237291

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)	2.65	11	-59.82	0	4	-1	60	288.367	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	8.97	-13.32	1	4	0	58	289.375	7	↓ MOL2 SDF SMILES Flexibase

69237292

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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)	2.65	10.93	-62.61	0	4	-1	60	288.367	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.65	8.97	-13.23	1	4	0	58	289.375	7	↓ MOL2 SDF SMILES Flexibase

69237616

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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)	1.89	7.31	-45.63	3	3	1	48	261.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	7.04	-7.68	2	3	0	46	260.381	7	↓ MOL2 SDF SMILES Flexibase

69237617

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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)	1.89	7.45	-41.81	3	3	1	48	261.389	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	7.7	-6.27	2	3	0	46	260.381	7	↓ MOL2 SDF SMILES Flexibase

69238240

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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)	1.10	4	-44.44	4	4	1	68	263.361	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	3.7	-8.53	3	4	0	67	262.353	6	↓ MOL2 SDF SMILES Flexibase

69238254

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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)	0.29	7.16	-38.86	3	3	1	48	247.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	6.8	-7.41	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

69238255

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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)	0.29	7.16	-38.98	3	3	1	48	247.362	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	6.84	-6.4	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

69238258

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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)	0.61	1.92	-48.06	5	5	1	88	279.36	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.61	1.6	-12.26	4	5	0	87	278.352	6	↓ MOL2 SDF SMILES Flexibase

69238259

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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)	1.58	6.73	-40.33	3	3	1	48	247.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.45	-6.36	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

69238274

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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)	1.58	6.85	-40.19	3	3	1	48	247.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	6.52	-7.54	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

69238358

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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)	2.87	9.66	-8.76	0	3	0	44	256.349	6	↓ MOL2 SDF SMILES Flexibase

69238359

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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)	2.87	9.58	-10.45	0	3	0	44	256.349	6	↓ MOL2 SDF SMILES Flexibase

69238472

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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)	2.00	8.4	-6.49	2	3	0	46	290.432	7	↓ MOL2 SDF SMILES Flexibase

69238473

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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)	2.00	8.46	-7.06	2	3	0	46	290.432	7	↓ MOL2 SDF SMILES Flexibase

69239761

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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)	2.10	6.1	-12.05	3	5	0	79	289.379	7	↓ MOL2 SDF SMILES Flexibase

69239762

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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)	2.10	5.62	-10.55	3	5	0	79	289.379	7	↓ MOL2 SDF SMILES Flexibase

69239968

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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)	2.67	7.66	-7.06	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

69239971

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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)	2.28	7.56	-7.69	2	3	0	46	246.354	6	↓ MOL2 SDF SMILES Flexibase

69871560

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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)	4.13	9.72	-6.75	0	2	0	20	299.336	6	↓ MOL2 SDF SMILES Flexibase

69871562

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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)	4.13	9.77	-6.9	0	2	0	20	299.336	6	↓ MOL2 SDF SMILES Flexibase

69871564

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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)	4.13	9.72	-6.77	0	2	0	20	299.336	6	↓ MOL2 SDF SMILES Flexibase

69871567

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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)	4.13	9.73	-6.88	0	2	0	20	299.336	6	↓ MOL2 SDF SMILES Flexibase

37222723

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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)	2.05	4.62	-7.02	3	3	0	55	218.3	5	↓ MOL2 SDF SMILES Flexibase

37222724

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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)	1.66	4.53	-7.65	3	3	0	55	218.3	5	↓ MOL2 SDF SMILES Flexibase

37222725

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38000579

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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)	1.69	4.54	-7.7	3	3	0	55	218.3	5	↓ MOL2 SDF SMILES Flexibase

37814741

Analogs

36785809
36785810
36785812

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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)	1.52	6.79	-38.25	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	6.46	-6.75	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814742

Analogs

36785809
36785810
36785812

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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)	1.52	6.92	-38.22	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	6.58	-7.64	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814743

Analogs

36785809
36785810
36785812

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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)	1.52	6.53	-36.1	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	6.23	-6.98	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814744

Analogs

36785809
36785810
36785812

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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)	1.52	6.7	-36.34	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	6.42	-7.67	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814749

Analogs

36785824
36785820
36785821
36785823
36136883

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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)	0.23	6.62	-39.79	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	6.28	-8.8	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814750

Analogs

36785824
36785820
36785821
36785823
36136883

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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)	0.23	7.53	-40	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	7.25	-8.58	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814751

Analogs

36785824
36785820
36785821
36785823
36136883

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)	0.23	7.11	-38.73	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	6.81	-7.51	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37814752

Analogs

36785824
36785820
36785821
36785823
36136883

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)	0.23	7.51	-38.73	3	4	1	57	291.415	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.23	7.19	-7.34	2	4	0	56	290.407	8	↓ MOL2 SDF SMILES Flexibase

37833392

Analogs

35282486
35282488
35282490
35282493

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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)	2.27	9.49	-61.38	0	4	-1	60	274.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	8.06	-13.73	1	4	0	58	275.348	6	↓ MOL2 SDF SMILES Flexibase

37833393

Analogs

35282486
35282488
35282490
35282493

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)	2.27	10.23	-60.12	0	4	-1	60	274.34	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	8.06	-13.74	1	4	0	58	275.348	6	↓ MOL2 SDF SMILES Flexibase

41958105

Analogs

41958108
44195927
44195930
44195936

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)	2.21	7.15	-16.1	3	5	0	75	382.302	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 9200
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 = 9200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=9200&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": "9200"        

    });
</script>

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