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ZINC Item

Suppliers, Protomers, & Similar Substances

9421881

Analogs

41648682

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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)	3.84	8.17	-9.9	0	5	0	56	449.304	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	0.21	-133.04	2	5	2	58	451.32	3	↓ MOL2 SDF SMILES Flexibase

9422067

Analogs

41587595
41649050
41649229
41650250

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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)	2.64	6.34	-14.66	0	8	0	83	460.486	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	1.63	-128.71	2	8	2	85	462.502	6	↓ MOL2 SDF SMILES Flexibase

9422100

Analogs

41649629

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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)	2.49	6.94	-14	0	6	0	69	374.396	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	1.63	-121.16	2	6	2	71	376.412	3	↓ MOL2 SDF SMILES Flexibase

9422356

Analogs

41649634
41656419
41656425
41656450
41656456

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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	6.45	-12.5	0	6	0	69	360.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	1.86	-115.99	2	6	2	71	362.385	3	↓ MOL2 SDF SMILES Flexibase

13682418

Analogs

41649476
41649487
41649518
41649532
41649608

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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)	3.56	8.43	-15.43	0	7	0	74	433.46	6	↓ MOL2 SDF SMILES Flexibase

13682783

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)	3.84	7.04	-13.17	0	7	0	74	405.406	4	↓ MOL2 SDF SMILES Flexibase

13683732

Analogs

41650682
41661915
41662935

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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	5.97	-11.31	0	6	0	69	360.369	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	8.92	-101.2	2	6	2	71	362.385	3	↓ MOL2 SDF SMILES Flexibase

13683903

Analogs

41652846
41652852
41654550
41654556
41657736

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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)	3.36	7.12	-9.9	0	5	0	52	381.403	3	↓ MOL2 SDF SMILES Flexibase

13683907

Analogs

41654550
41654556
41657794
41657800
41658033

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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)	3.36	7.02	-9.82	0	5	0	52	381.403	3	↓ MOL2 SDF SMILES Flexibase

62993070

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.05	13.36	-44.94	1	5	47	487.595	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.05	13.24	-10.8	0	5	46	486.587	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.05	16.21	-95.69	2	5	48	488.603	7	↓ MOL2 SDF SMILES Flexibase

62993071

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.93	13.28	-48.8	1	5	47	469.605	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.93	13.17	-9.43	0	5	46	468.597	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.93	16.14	-105.76	2	5	48	470.613	6	↓ MOL2 SDF SMILES Flexibase

62993072

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	12.48	-48.3	1	7	66	529.657	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	12.37	-13.88	0	7	64	528.649	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.53	15.34	-97.75	2	7	67	530.665	9	↓ MOL2 SDF SMILES Flexibase

62993073

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)	6.11	13.2	-47.11	1	5	0	47	490.023	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.11	13.1	-10.49	0	5	0	46	489.015	6	↓ MOL2 SDF SMILES Flexibase

62993074

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.94	12.58	-45.82	1	6	56	499.631	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.94	12.47	-11.11	0	6	55	498.623	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.94	15.44	-94.11	2	6	58	500.639	8	↓ MOL2 SDF SMILES Flexibase

62993075

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.64	12.67	-50.04	1	5	47	473.568	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	12.56	-10.66	0	5	46	472.56	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.64	15.52	-114.61	2	5	48	474.576	6	↓ MOL2 SDF SMILES Flexibase

62993076

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.16	13.13	-49.35	1	5	47	490.023	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.16	13.02	-10.03	0	5	46	489.015	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.16	15.98	-110.38	2	5	48	491.031	6	↓ MOL2 SDF SMILES Flexibase

62993077

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.12	11.8	-50.38	1	7	66	515.63	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.12	11.69	-13.46	0	7	64	514.622	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.12	14.67	-112.11	2	7	67	516.638	8	↓ MOL2 SDF SMILES Flexibase

62993078

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.40	14.24	-49.74	1	5	47	483.632	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	14.14	-10.09	0	5	46	482.624	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.40	17.08	-109.96	2	5	48	484.64	8	↓ MOL2 SDF SMILES Flexibase

62993079

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)	5.38	11.77	-46.73	1	5	0	47	461.607	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	11.66	-9.84	0	5	0	46	460.599	6	↓ MOL2 SDF SMILES Flexibase

62993080

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.56	13.81	-44.39	1	5	47	504.05	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.56	13.69	-10.09	0	5	46	503.042	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.56	16.67	-91.88	2	5	48	505.058	7	↓ MOL2 SDF SMILES Flexibase

62993081

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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)	6.76	13.62	-49.77	1	5	0	47	524.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.76	13.61	-10.76	0	5	0	46	523.46	6	↓ MOL2 SDF SMILES Flexibase

62993082

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.76	13.57	-49.97	1	5	47	524.468	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.76	13.48	-10.64	0	5	46	523.46	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.76	16.43	-116.07	2	5	48	525.476	6	↓ MOL2 SDF SMILES Flexibase

62993083

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.51	13.85	-49.07	1	5	47	504.05	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.51	13.75	-10.36	0	5	46	503.042	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.51	16.71	-109.91	2	5	48	505.058	7	↓ MOL2 SDF SMILES Flexibase

62993084

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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)	6.04	13.66	-48.29	1	5	0	47	469.605	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	13.56	-8.52	0	5	0	46	468.597	6	↓ MOL2 SDF SMILES Flexibase

62993085

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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)	6.04	13.59	-50.37	1	5	0	47	469.605	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.04	13.29	-9.42	0	5	0	46	468.597	6	↓ MOL2 SDF SMILES Flexibase

62993086

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	10.28	-48.07	1	5	47	405.518	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	13.26	-103.83	2	5	48	406.526	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	10.18	-8.43	0	5	46	404.51	5	↓ MOL2 SDF SMILES Flexibase

62993087

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	8.81	-51.01	1	6	56	423.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	8.74	-10.72	0	6	55	422.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	11.68	-107.55	2	6	58	424.541	7	↓ MOL2 SDF SMILES Flexibase

62993088

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.48	11.7	-45.7	1	5	47	433.572	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	14.45	-103.06	2	5	48	434.58	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	11.58	-8.22	0	5	46	432.564	5	↓ MOL2 SDF SMILES Flexibase

62993089

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.98	12.11	-48.1	1	5	47	447.599	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	12.01	-8.17	0	5	46	446.591	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.98	14.9	-101.96	2	5	48	448.607	5	↓ MOL2 SDF SMILES Flexibase

62993090

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.75	10.06	-48.28	1	5	47	407.534	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	13.03	-102.81	2	5	48	408.542	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	9.95	-8.44	0	5	46	406.526	5	↓ MOL2 SDF SMILES Flexibase

62993091

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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)	3.60	7.3	-57.65	1	7	0	81	483.61	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.2	-18.82	0	7	0	80	482.602	5	↓ MOL2 SDF SMILES Flexibase

62993092

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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)	3.60	7.62	-59.28	1	7	0	81	483.61	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.52	-19.37	0	7	0	80	482.602	5	↓ MOL2 SDF SMILES Flexibase

62993093

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	9.51	-47.48	1	6	56	437.56	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	9.39	-10.12	0	6	55	436.552	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.33	12.36	-108.21	2	6	58	438.568	8	↓ MOL2 SDF SMILES Flexibase

62993094

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.20	11.47	-45.4	1	5	47	421.561	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	11.52	-8.55	0	5	46	420.553	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.20	13.93	-105.71	2	5	48	422.569	6	↓ MOL2 SDF SMILES Flexibase

62993095

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.48	12.61	-48.79	1	5	47	455.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	12.5	-9.39	0	5	46	454.57	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.48	15.46	-105.88	2	5	48	456.586	6	↓ MOL2 SDF SMILES Flexibase

62993096

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.89	12.8	-50.08	1	6	56	499.631	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	12.69	-10.93	0	6	55	498.623	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.89	15.67	-105.97	2	6	58	500.639	8	↓ MOL2 SDF SMILES Flexibase

62993097

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	10.06	-52.33	1	6	56	449.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	10	-11.33	0	6	55	448.563	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	12.91	-107.72	2	6	58	450.579	6	↓ MOL2 SDF SMILES Flexibase

62993098

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	10	-51.45	1	6	56	449.571	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	9.89	-11.02	0	6	55	448.563	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	12.92	-105.81	2	6	58	450.579	6	↓ MOL2 SDF SMILES Flexibase

62993099

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.78	-50.35	1	6	60	445.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.73	10.67	-11.03	0	6	59	444.531	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	13.62	-106.4	2	6	61	446.547	6	↓ MOL2 SDF SMILES Flexibase

62993100

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	10.75	-50.65	1	6	60	456.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	10.65	-11.12	0	6	59	455.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	11.23	-154.79	2	6	61	457.574	6	↓ MOL2 SDF SMILES Flexibase

62993101

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.19	10.85	-50.93	1	6	60	456.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	10.75	-11.5	0	6	59	455.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	11.31	-155.97	2	6	61	457.574	6	↓ MOL2 SDF SMILES Flexibase

62993102

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.31	10.78	-48.89	1	6	60	456.566	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	10.67	-12.17	0	6	59	455.558	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.31	11.53	-148.15	2	6	61	457.574	6	↓ MOL2 SDF SMILES Flexibase

62993103

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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)	4.22	8.94	-47.21	1	7	0	60	492.64	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.08	-48.11	1	7	1	60	492.64	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	11.19	-131.72	2	7	0	61	493.648	8	↓ MOL2 SDF SMILES Flexibase

62993104

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	8.15	-46.4	1	7	60	478.613	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	10.41	-130.01	2	7	61	479.621	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	8.03	-9.79	0	7	58	477.605	7	↓ MOL2 SDF SMILES Flexibase

62993105

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.53	11.9	-50.44	1	6	56	485.604	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	11.79	-11.15	0	6	55	484.596	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.53	14.76	-109.02	2	6	58	486.612	7	↓ MOL2 SDF SMILES Flexibase

62993106

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.37	11.26	-52.44	1	7	66	499.587	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	11.15	-12.7	0	7	64	498.579	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.37	14.12	-113.12	2	7	67	500.595	6	↓ MOL2 SDF SMILES Flexibase

62993107

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.49	11.95	-50.06	1	6	56	485.604	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.49	11.93	-10.8	0	6	55	484.596	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.49	14.94	-105.77	2	6	58	486.612	7	↓ MOL2 SDF SMILES Flexibase

62993108

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.78	12.55	-48.17	1	5	47	475.634	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.78	12.45	-9.35	0	5	46	474.626	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.78	15.41	-108.1	2	5	48	476.642	7	↓ MOL2 SDF SMILES Flexibase

62993109

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.67	12.87	-47.83	1	5	47	473.568	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.67	12.76	-10.79	0	5	46	472.56	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.67	15.72	-117.06	2	5	48	474.576	7	↓ MOL2 SDF SMILES Flexibase

62993110

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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)	5.55	12.63	-49.89	1	5	0	47	455.578	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.55	12.52	-9.51	0	5	0	46	454.57	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7040
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 = 7040 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7040&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": "7040"        

    });
</script>

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