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ZINC Item

Suppliers, Protomers, & Similar Substances

6729273

Analogs

4969666

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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)	1.82	5.78	-22.49	1	8	0	94	363.377	4	↓ MOL2 SDF SMILES Flexibase

6729284

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)	1.91	4.21	-18.05	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	3.87	-16.56	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.91	4.87	-25.97	1	9	104	393.403	5	↓ MOL2 SDF SMILES Flexibase

6729296

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)	1.99	5.01	-13.76	1	8	0	94	381.367	4	↓ MOL2 SDF SMILES Flexibase

6729315

Analogs

4969670
4969690
4484053

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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)	2.70	6.12	-15.17	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.70	5.78	-13.53	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.70	6.78	-22.51	1	8	94	391.431	4	↓ MOL2 SDF SMILES Flexibase

6729326

Analogs

2785928
4969682

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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)	2.79	7.03	-22.19	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	6.4	-14.97	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.79	5.93	-14.61	1	8	94	391.431	5	↓ MOL2 SDF SMILES Flexibase

6729338

Analogs

2783396

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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	6.11	-20.54	1	8	0	94	397.822	4	↓ MOL2 SDF SMILES Flexibase

6729349

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)	1.60	3.28	-11.31	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.60	3.77	-13.83	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.60	3.32	-12.92	1	9	104	397.366	5	↓ MOL2 SDF SMILES Flexibase

6729361

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)	1.84	4.47	-13.97	1	8	0	94	403.32	4	↓ MOL2 SDF SMILES Flexibase

6729374

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)	2.50	5.28	-11.89	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	5.79	-14.33	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.50	5.32	-13.56	1	8	94	395.394	5	↓ MOL2 SDF SMILES Flexibase

6729384

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)	3.10	5.75	-11.74	1	8	0	94	409.421	5	↓ MOL2 SDF SMILES Flexibase

6729395

Analogs

9748381
9748387
9748404
9748411

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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)	2.90	5.63	-17.45	1	8	0	94	411.849	4	↓ MOL2 SDF SMILES Flexibase

6729404

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)	2.31	4.4	-16.71	1	9	0	104	407.43	5	↓ MOL2 SDF SMILES Flexibase

6729416

Analogs

4484059

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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)	3.08	7.65	-22.91	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	7.04	-15.36	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.58	-15.41	1	8	94	405.458	4	↓ MOL2 SDF SMILES Flexibase

6729428

Analogs

4969670
4484053

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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)	3.08	6.8	-15.23	1	8	0	94	405.458	4	↓ MOL2 SDF SMILES Flexibase

6729440

Analogs

4852075

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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	6.41	-12.68	1	8	0	94	405.458	5	↓ MOL2 SDF SMILES Flexibase

6729463

Analogs

4484059

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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)	2.52	7.82	-15.13	1	8	0	94	419.485	4	↓ MOL2 SDF SMILES Flexibase

2782677

Analogs

2783852
2785510
18162267
18162281

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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)	2.10	4.41	-15.63	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	5.41	-22.13	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.75	-15.26	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase

2782699

Analogs

2787044
18162269
18162406

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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)	2.24	-1.06	-20.72	1	8	0	94	401.785	4	↓ MOL2 SDF SMILES Flexibase

2782817

Analogs

18157181

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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)	2.65	5.88	-14.68	1	10	121	455.858	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.65	5.92	-16.33	1	10	121	455.858	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.65	7.01	-23.16	1	10	121	455.858	7	↓ MOL2 SDF SMILES Flexibase

2783396

Analogs

6729338

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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)	2.55	5.09	-15.49	1	8	94	397.822	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.55	5.09	-13.53	1	8	94	397.822	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.55	6.09	-22.11	1	8	94	397.822	4	↓ MOL2 SDF SMILES Flexibase

2783450

Analogs

18154084

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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)	1.77	-1.48	-19.21	1	9	0	111	405.414	5	↓ MOL2 SDF SMILES Flexibase

2783516

Analogs

9675238
9675240
18202490

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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)	2.11	6.56	-23.33	1	10	121	439.403	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	5.46	-18.32	1	10	121	439.403	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	5.42	-16.72	1	10	121	439.403	7	↓ MOL2 SDF SMILES Flexibase

2783542

Analogs

2783694
2783833
18162340

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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)	1.98	4.92	-18.49	1	11	130	451.439	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.98	5.33	-20.44	1	11	130	451.439	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.98	4.95	-20.22	1	11	130	451.439	8	↓ MOL2 SDF SMILES Flexibase

2783682

Analogs

2787209
4969659
18166062
21367298

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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)	1.87	4.91	-14.97	1	8	94	363.377	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	4.57	-13.41	1	8	94	363.377	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.87	5.57	-22.29	1	8	94	363.377	4	↓ MOL2 SDF SMILES Flexibase

2783694

Analogs

2783542

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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)	2.42	6.03	-15.42	1	10	121	435.44	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.42	6.55	-18.05	1	10	121	435.44	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.42	6.07	-17.31	1	10	121	435.44	7	↓ MOL2 SDF SMILES Flexibase

2783833

Analogs

2783542

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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)	2.89	6.92	-19.68	1	10	121	449.467	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.89	6.92	-17.69	1	10	121	449.467	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.89	7.92	-26.44	1	10	121	449.467	8	↓ MOL2 SDF SMILES Flexibase

2783852

Analogs

2785510
18162267
18162281
2782677

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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)	2.78	5.95	-20.43	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.78	4.85	-13.54	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.78	4.81	-11.85	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2784510

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)	2.41	6.9	-24.73	1	10	121	493.373	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	6.29	-18.34	1	10	121	493.373	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.41	5.91	-19.01	1	10	121	493.373	7	↓ MOL2 SDF SMILES Flexibase

2785064

Analogs

18162299

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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)	2.11	5.94	-22.79	1	9	112	470.283	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	4.84	-17.41	1	9	112	470.283	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.11	4.8	-16.06	1	9	112	470.283	5	↓ MOL2 SDF SMILES Flexibase

2785116

Analogs

18162302

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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)	2.21	4.38	-13.07	1	8	94	428.246	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	4.42	-14.79	1	8	94	428.246	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.21	5.53	-20.3	1	8	94	428.246	4	↓ MOL2 SDF SMILES Flexibase

2785132

Analogs

18162303

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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)	1.43	3.74	-17.57	1	9	104	379.376	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	4.41	-23.5	1	9	104	379.376	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	3.44	-20.28	1	9	104	379.376	5	↓ MOL2 SDF SMILES Flexibase

2785510

Analogs

18162267
18162281
2782677
2783852

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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)	2.10	4.29	-11.7	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.8	-14.16	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.10	4.33	-13.37	1	8	94	383.795	4	↓ MOL2 SDF SMILES Flexibase

2785849

Analogs

2787327
2787464
18162319
18166052
18211302

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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)	1.56	-1.39	-13.96	1	8	0	94	367.34	4	↓ MOL2 SDF SMILES Flexibase

2785887

Analogs

9674455
9674519
9674521
18166071
18166076

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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)	2.71	5.22	-12.97	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.71	5.25	-13.69	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.71	6.25	-18.52	1	8	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2785919

Analogs

9674461
18162326

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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)	2.69	5.72	-16.11	1	8	0	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2785928

Analogs

4483295
4483842
4483870
4483877
4969682

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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)	2.34	5.33	-15.19	1	8	94	377.404	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.34	6.33	-21.99	1	8	94	377.404	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.34	5.68	-14.77	1	8	94	377.404	5	↓ MOL2 SDF SMILES Flexibase

2785980

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)	3.08	6.24	-15.7	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.31	-13.24	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.08	6.44	-20.64	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase

2786014

Analogs

18162334

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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)	1.43	4.91	-22.33	1	8	94	349.35	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	3.81	-14.9	1	8	94	349.35	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.43	3.77	-12.66	1	8	94	349.35	4	↓ MOL2 SDF SMILES Flexibase

2786133

Analogs

18162340

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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)	2.37	6.71	-17.75	1	10	0	121	435.44	7	↓ MOL2 SDF SMILES Flexibase

2786903

Analogs

9748331
9748338

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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)	3.16	5.89	-17	1	8	94	432.267	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.16	5.55	-15.55	1	8	94	432.267	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.16	6.55	-24.1	1	8	94	432.267	4	↓ MOL2 SDF SMILES Flexibase

2786920

Analogs

9674469
9674470
18162357

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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)	3.16	5.9	-12.97	1	8	94	432.267	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.16	5.93	-13.7	1	8	94	432.267	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.16	6.93	-18.56	1	8	94	432.267	4	↓ MOL2 SDF SMILES Flexibase

2786925

Analogs

18162360

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)	2.00	4.54	-17.44	1	8	0	94	439.3	4	↓ MOL2 SDF SMILES Flexibase

2786929

Analogs

9674670

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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)	2.91	4.91	-11.86	1	8	94	462.691	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.91	5.43	-14.33	1	8	94	462.691	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.91	4.95	-13.55	1	8	94	462.691	4	↓ MOL2 SDF SMILES Flexibase

2786935

Analogs

2787087
9674554
9674555
18162366
18162412

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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)	3.51	8.09	-20.1	1	8	0	94	446.294	4	↓ MOL2 SDF SMILES Flexibase

2786940

Analogs

9674813
9674814
9674818
18162370

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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)	3.15	5.96	-15.14	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.15	6.97	-21.75	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.15	6.3	-14.83	1	8	94	456.3	5	↓ MOL2 SDF SMILES Flexibase

2786958

Analogs

9835817
9835819
18162375

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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)	3.99	6.32	-13.3	1	8	0	94	487.13	4	↓ MOL2 SDF SMILES Flexibase

2786975

Analogs

9835788
9835789
18153992
18162381

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)	2.71	5.98	-24.2	1	8	0	94	418.24	4	↓ MOL2 SDF SMILES Flexibase

2786989

Analogs

2787259
18162383
18189049

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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)	2.01	4.98	-17.54	1	8	94	381.367	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.01	5.65	-25.37	1	8	94	381.367	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.01	4.64	-18.3	1	8	94	381.367	4	↓ MOL2 SDF SMILES Flexibase

2786994

Analogs

9674624
9674626
9836046
18162387

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)	3.02	-1.3	-21.85	1	8	0	94	411.849	5	↓ MOL2 SDF SMILES Flexibase

2786999

Analogs

9674680
18162389

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.68	5.54	-15.06	1	8	94	442.273	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.68	6.2	-22.07	1	8	94	442.273	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.68	5.19	-15.48	1	8	94	442.273	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4106
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 = 4106 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4106&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": "4106"        

    });
</script>

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