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ZINC Item

Suppliers, Protomers, & Similar Substances

20119226

Analogs

34400825
34566149
36456380
39130243

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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)	3.03	6.91	-34.42	1	4	1	20	318.485	4	↓ MOL2 SDF SMILES Flexibase

20119228

Analogs

34400825
34566149
36450823
36456380
39130243

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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)	3.03	6.87	-35.54	1	4	1	20	318.485	4	↓ MOL2 SDF SMILES Flexibase

11821029

Analogs

11821030

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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)	3.46	1.35	-45.12	1	4	1	28	382.45	5	↓ MOL2 SDF SMILES Flexibase

11821030

Analogs

11821029

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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)	3.46	1.18	-46.04	1	4	1	28	382.45	5	↓ MOL2 SDF SMILES Flexibase

62948480

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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)	2.44	5.35	-38.94	2	3	1	23	260.405	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.11	-2.61	1	3	0	19	259.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.73	-113.52	3	3	2	24	261.413	2	↓ MOL2 SDF SMILES Flexibase

62948481

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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)	2.44	5.63	-38.15	2	3	1	23	260.405	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.38	-2.6	1	3	0	19	259.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	8.02	-114.23	3	3	2	24	261.413	2	↓ MOL2 SDF SMILES Flexibase

62948482

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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)	2.44	5.68	-38.14	2	3	1	23	260.405	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.4	-2.54	1	3	0	19	259.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.74	-36.16	2	3	1	20	260.405	2	↓ MOL2 SDF SMILES Flexibase

62948483

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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)	2.44	5.58	-39.69	2	3	1	23	260.405	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.32	-2.96	1	3	0	19	259.397	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.47	-36.05	2	3	1	20	260.405	2	↓ MOL2 SDF SMILES Flexibase

62948490

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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)	2.60	5.41	-40.88	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.17	-3.39	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.8	-118.65	3	3	2	24	279.403	2	↓ MOL2 SDF SMILES Flexibase

62948491

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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)	2.60	5.7	-40.17	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.45	-3.36	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	8.08	-119.42	3	3	2	24	279.403	2	↓ MOL2 SDF SMILES Flexibase

62948492

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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)	2.60	5.73	-40.23	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.46	-3.32	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	8.08	-119.33	3	3	2	24	279.403	2	↓ MOL2 SDF SMILES Flexibase

62948493

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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)	2.60	5.44	-41.02	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	4.2	-3.28	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.8	-118.56	3	3	2	24	279.403	2	↓ MOL2 SDF SMILES Flexibase

62948494

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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)	2.86	6.03	-40.5	2	3	1	23	274.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	4.97	-3.11	1	3	0	19	273.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.41	-113.59	3	3	2	24	275.44	2	↓ MOL2 SDF SMILES Flexibase

62948495

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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)	2.86	6.34	-39.58	2	3	1	23	274.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.23	-2.82	1	3	0	19	273.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.67	-114.68	3	3	2	24	275.44	2	↓ MOL2 SDF SMILES Flexibase

62948496

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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)	2.86	6.31	-39.69	2	3	1	23	274.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	5.24	-3.19	1	3	0	19	273.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.7	-114.36	3	3	2	24	275.44	2	↓ MOL2 SDF SMILES Flexibase

62948497

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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)	2.86	6.06	-40.41	2	3	1	23	274.432	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.86	4.97	-2.8	1	3	0	19	273.424	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	8.38	-113.9	3	3	2	24	275.44	2	↓ MOL2 SDF SMILES Flexibase

62948498

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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	4.64	-40.62	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.39	-4.05	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	7.02	-116.16	3	4	2	34	291.439	3	↓ MOL2 SDF SMILES Flexibase

62948499

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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	4.91	-39.86	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.66	-4.06	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	6.04	-39.38	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948500

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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	4.96	-39.9	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.68	-3.91	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	7.31	-116.98	3	4	2	34	291.439	3	↓ MOL2 SDF SMILES Flexibase

62948501

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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	4.66	-40.71	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	3.43	-3.92	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.49	5.77	-38.57	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948502

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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)	2.44	5.38	-39.45	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.11	-3.71	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.53	-110.4	3	4	2	34	291.439	3	↓ MOL2 SDF SMILES Flexibase

62948503

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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)	2.44	5.44	-37.1	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.18	-3.2	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.55	-32.51	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948504

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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)	2.44	5.46	-39.66	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	4.2	-3.6	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	7.82	-110.89	3	4	2	34	291.439	3	↓ MOL2 SDF SMILES Flexibase

62948505

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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)	2.44	5.18	-40.46	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	3.94	-3.57	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6.28	-33.19	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948606

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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)	2.47	4.88	-41.66	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.61	-4.33	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	5.77	-38.55	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948607

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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)	2.47	5.17	-41.01	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.88	-4.28	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	7.31	-116.19	3	4	2	34	291.439	3	↓ MOL2 SDF SMILES Flexibase

62948608

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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)	2.47	4.96	-39.69	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.7	-4.11	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	6.04	-37.72	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948609

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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)	2.47	4.68	-40.56	2	4	1	32	290.431	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	3.44	-4.07	1	4	0	28	289.423	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.47	5.77	-37.61	2	4	1	29	290.431	3	↓ MOL2 SDF SMILES Flexibase

62948622

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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)	3.24	7.24	-38.83	2	3	1	23	288.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.19	-2.02	1	3	0	19	287.451	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.27	-85.85	3	3	2	24	289.467	2	↓ MOL2 SDF SMILES Flexibase

62948623

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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)	3.24	7.74	-38.01	2	3	1	23	288.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.25	-1.72	1	3	0	19	287.451	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.75	-86.68	3	3	2	24	289.467	2	↓ MOL2 SDF SMILES Flexibase

62948624

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	7.53	-38.21	2	3	1	23	288.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.46	-2.12	1	3	0	19	287.451	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.54	-86.11	3	3	2	24	289.467	2	↓ MOL2 SDF SMILES Flexibase

62948625

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	7.45	-38.82	2	3	1	23	288.459	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.98	-1.79	1	3	0	19	287.451	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	7.46	-86.85	3	3	2	24	289.467	2	↓ MOL2 SDF SMILES Flexibase

62948740

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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)	2.55	5.86	-36.18	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.61	-3.63	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	6.98	-32.82	2	3	1	20	278.395	2	↓ MOL2 SDF SMILES Flexibase

62948741

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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)	2.55	6.15	-35.14	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.89	-3.6	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.25	-32.77	2	3	1	20	278.395	2	↓ MOL2 SDF SMILES Flexibase

62948742

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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)	2.55	6.38	-37.37	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	5.09	-4.25	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	7.25	-32.22	2	3	1	20	278.395	2	↓ MOL2 SDF SMILES Flexibase

62948743

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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)	2.55	5.89	-41.7	2	3	1	23	278.395	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.65	-3.52	1	3	0	19	277.387	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.55	6.98	-34.47	2	3	1	20	278.395	2	↓ MOL2 SDF SMILES Flexibase

55054274

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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	8.77	-9.47	0	6	0	47	386.54	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	8.81	-36.07	1	6	1	48	387.548	5	↓ MOL2 SDF SMILES Flexibase

55054276

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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)	1.52	8.56	-9.59	0	6	0	47	386.54	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	8.6	-36.25	1	6	1	48	387.548	5	↓ MOL2 SDF SMILES Flexibase

55071955

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	9.77	-7.71	0	4	0	27	341.499	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	9.79	-32.55	1	4	1	28	342.507	3	↓ MOL2 SDF SMILES Flexibase

55071960

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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)	3.75	9.56	-7.72	0	4	0	27	341.499	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	9.58	-32.34	1	4	1	28	342.507	3	↓ MOL2 SDF SMILES Flexibase

55074250

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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)	3.79	8.83	-8.5	0	4	0	27	403.876	5	↓ MOL2 SDF SMILES Flexibase

55074255

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	8.67	-8.43	0	4	0	27	403.876	5	↓ MOL2 SDF SMILES Flexibase

55099700

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12431296
12431297

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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)	1.38	6.25	-7.32	0	5	0	44	333.407	3	↓ MOL2 SDF SMILES Flexibase

55099702

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12431296
12431297

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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)	1.38	6.36	-10.76	0	5	0	44	333.407	3	↓ MOL2 SDF SMILES Flexibase

55154417

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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)	3.03	7.67	-13.32	0	4	0	27	373.394	4	↓ MOL2 SDF SMILES Flexibase

55154419

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.03	7.66	-13.25	0	4	0	27	373.394	4	↓ MOL2 SDF SMILES Flexibase

55414703

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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)	2.58	6.53	-9.1	0	5	0	36	365.905	5	↓ MOL2 SDF SMILES Flexibase

55414704

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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)	2.58	6.77	-8.87	0	5	0	36	365.905	5	↓ MOL2 SDF SMILES Flexibase

55568872

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11662349
11662350

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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)	2.41	9.12	-42.78	1	5	1	31	377.528	6	↓ MOL2 SDF SMILES Flexibase

55568873

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11662349
11662350

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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)	2.41	9.12	-42.78	1	5	1	31	377.528	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22762
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 = 22762 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22762&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "22762"        

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