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ZINC Item

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36873973

Analogs

36872534
36872535

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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)	1.68	8.01	-38.55	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.62	-6.61	3	3	0	55	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.26	-128.91	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36873974

Analogs

36872534
36872535

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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)	1.68	7.96	-36.56	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	7.33	-5.84	3	3	0	55	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.28	-128.39	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36873977

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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)	1.11	7.44	-30.37	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	7.34	-12.17	3	3	0	55	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	7.66	-54.25	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase

36873978

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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)	1.11	7.43	-33.12	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	7.06	-11.06	3	3	0	55	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	7.37	-44.62	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase

36873979

Analogs

36872534
36872535

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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)	1.40	7.79	-32.02	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	8.01	-7.01	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	8.3	-46.04	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase

36873980

Analogs

36872534
36872535

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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)	1.40	7.84	-34.06	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.40	8.25	-7	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	8.6	-52.61	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase

36873987

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)	1.63	7.73	-29.97	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	7.3	-7.05	3	3	0	55	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	7.66	-51.51	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase

36873988

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)	1.63	7.72	-32.69	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.63	7.09	-6.69	3	3	0	55	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	7.38	-43.51	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase

36873989

Analogs

36872534
36872535

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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	7.53	-36.81	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	7.12	-6.31	3	3	0	55	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	7.81	-129.81	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36873990

Analogs

36872534
36872535

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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	7.52	-39.49	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.16	6.89	-6.29	3	3	0	55	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	7.83	-129.24	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36873991

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)	1.76	7.79	-29.97	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	7.36	-6.9	3	3	0	55	342.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.72	-51.47	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase

36873992

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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)	1.76	7.78	-32.62	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	7.15	-6.59	3	3	0	55	342.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.44	-43.51	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase

36873999

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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)	1.65	7.98	-34.5	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	7.56	-6.14	3	3	0	55	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.91	-53.19	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase

36874000

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)	1.65	7.97	-37.15	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	7.34	-6.27	3	3	0	55	297.789	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.63	-45.49	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase

36874001

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)	1.78	8.08	-34.58	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	7.67	-6.12	3	3	0	55	342.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.01	-53.25	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase

36874002

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)	1.78	8.07	-37.16	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	7.44	-6.2	3	3	0	55	342.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	7.73	-45.54	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase

36874003

Analogs

38149362
38149371
36872534
36872535
36323855

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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)	1.45	7.79	-43.32	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.52	-7.9	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	8.14	-34.93	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase

36874004

Analogs

38149362
38149371
36872534
36872535
36323855

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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)	1.45	8.08	-50.13	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.8	-8.78	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	8.14	-32.34	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase

36874005

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)	1.81	8.12	-38.79	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	7.72	-6.5	3	3	0	55	342.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.37	-129.42	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36874006

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)	1.81	8.07	-36.7	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	7.43	-5.77	3	3	0	55	342.24	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.39	-128.79	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36874009

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)	1.14	7.56	-37.8	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	7.16	-7.71	3	3	0	55	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.47	-54.15	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase

36874010

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)	1.14	7.51	-35.6	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	6.88	-6.81	3	3	0	55	281.334	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.19	-46.42	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase

36878003

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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)	1.68	8.4	-41.78	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.23	-125.24	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36878004

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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)	1.68	7.58	-47.03	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.23	-126.83	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36878007

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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)	1.11	7.86	-40.42	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	7.68	-116.68	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36878008

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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)	1.11	7.04	-48.1	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	7.68	-117.52	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36878009

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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)	1.40	7.4	-45.11	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	8.05	-121.81	5	3	2	58	279.387	4	↓ MOL2 SDF SMILES Flexibase

36878010

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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)	1.40	8.22	-39.51	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.40	8.05	-119	5	3	2	58	279.387	4	↓ MOL2 SDF SMILES Flexibase

36878017

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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)	1.63	8.14	-39.81	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	7.97	-116.38	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36878018

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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)	1.63	7.32	-47.13	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	7.97	-117.12	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36878019

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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)	1.16	7.95	-42.49	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	7.77	-126.11	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36878020

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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)	1.16	7.13	-47.79	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	7.77	-127.63	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36878021

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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)	1.76	8.2	-39.91	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	8.03	-116.41	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36878022

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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)	1.76	7.38	-47.14	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	8.03	-117.13	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36878029

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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)	1.65	8.39	-41.22	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	8.22	-124.12	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36878030

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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)	1.65	7.57	-47.29	4	3	1	56	298.797	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	8.22	-124.75	5	3	2	58	299.805	4	↓ MOL2 SDF SMILES Flexibase

36878031

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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)	1.78	8.49	-41.25	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.32	-124.35	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36878032

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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)	1.78	7.67	-47.3	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	8.32	-124.8	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36878033

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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)	1.45	8.38	-121.2	5	3	2	58	279.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.47	-9.06	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	7.77	-46.3	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase

36878034

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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)	1.45	8.38	-119.51	5	3	2	58	279.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	7.97	-8.45	3	3	0	55	277.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	8.58	-40.16	4	3	1	56	278.379	4	↓ MOL2 SDF SMILES Flexibase

36878035

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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)	1.81	8.5	-41.81	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.33	-125.69	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36878036

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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)	1.81	7.68	-47.09	4	3	1	56	343.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	8.33	-127.27	5	3	2	58	344.256	4	↓ MOL2 SDF SMILES Flexibase

36878039

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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)	1.00	7.06	-44.98	4	3	1	56	264.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	7.7	-121.07	5	3	2	58	265.36	4	↓ MOL2 SDF SMILES Flexibase

36878040

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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)	1.00	7.88	-39.77	4	3	1	56	264.352	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	7.71	-119.28	5	3	2	58	265.36	4	↓ MOL2 SDF SMILES Flexibase

36878041

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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)	1.14	7.95	-41.99	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.77	-125.23	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

36878042

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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)	1.14	7.13	-48.16	4	3	1	56	282.342	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	7.77	-125.8	5	3	2	58	283.35	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 119471
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 = 119471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=119471&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": "119471"        

    });
</script>

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