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Quick Search ZINC ID or SMILES

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ZINC Item

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17971747

Analogs

34622642
34622644
39377040

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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)	3.16	6.22	-10.07	0	5	0	49	301.342	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.18	-46.97	1	5	1	51	302.35	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.16	6.6	-42.1	1	5	1	51	302.35	6	↓ MOL2 SDF SMILES Flexibase

17992316

Analogs

5821576

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.85	9.5	-5.62	0	2	0	22	253.345	5	↓ MOL2 SDF SMILES Flexibase

17994458

Analogs

39278751

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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)	3.20	5.02	-7.68	1	2	0	33	197.237	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	4.65	-33.92	2	2	1	34	198.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	5.36	-30.44	2	2	1	34	198.245	2	↓ MOL2 SDF SMILES Flexibase

17995602

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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)	3.64	6.03	-52.9	0	3	-1	45	240.282	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	5.26	-8.8	1	3	0	42	241.29	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	5.61	-32.95	2	3	1	43	242.298	4	↓ MOL2 SDF SMILES Flexibase

17996048

Analogs

39377040

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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)	2.85	4.24	-10.11	1	4	0	51	257.289	4	↓ MOL2 SDF SMILES Flexibase

12403614

Analogs

1955703
6095558

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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)	3.39	8.41	-15.44	0	7	0	104	271.232	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.39	9.21	-13.18	0	7	0	104	271.232	4	↓ MOL2 SDF SMILES Flexibase

12403630

Analogs

12403639
4719274

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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)	3.77	0.73	-37.92	0	5	-1	81	255.253	3	↓ MOL2 SDF SMILES Flexibase

12403633

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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)	2.66	-2.15	-40.11	1	6	-1	101	271.252	4	↓ MOL2 SDF SMILES Flexibase

12403635

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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)	2.17	-2.31	-40.2	2	7	-1	124	284.251	4	↓ MOL2 SDF SMILES Flexibase

12403636

Analogs

4579258
2065324

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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	0.9	-36.71	0	5	-1	81	255.253	3	↓ MOL2 SDF SMILES Flexibase

12403639

Analogs

12403630

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.17	1.05	-38.23	0	5	-1	81	269.28	3	↓ MOL2 SDF SMILES Flexibase

22726570

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)	4.45	6.25	-7.55	1	3	0	42	275.735	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	6.68	-6.66	2	3	0	43	276.743	4	↓ MOL2 SDF SMILES Flexibase

22726593

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	7.15	-6.31	1	3	0	42	269.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.57	-5.99	2	3	0	43	270.352	4	↓ MOL2 SDF SMILES Flexibase

22726595

Analogs

2165685
2171611

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	6.24	-6.53	1	3	0	42	255.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7	-48.08	0	3	-1	45	254.309	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	6.66	-28.49	2	3	1	43	256.325	3	↓ MOL2 SDF SMILES Flexibase

22726596

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	8.34	-9.83	1	3	0	42	269.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.68	-53.11	0	3	-1	45	268.336	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	8.77	-33.28	2	3	1	43	270.352	4	↓ MOL2 SDF SMILES Flexibase

22726639

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.58	6.39	-7.25	1	3	0	42	320.186	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.58	6.82	-6.52	2	3	0	43	321.194	4	↓ MOL2 SDF SMILES Flexibase

22726642

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)	4.63	6.24	-5.63	1	3	0	42	320.186	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.63	6.74	-5.92	2	3	0	43	321.194	4	↓ MOL2 SDF SMILES Flexibase

22726644

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	6.29	-6.69	1	3	0	42	255.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	6.78	-6.04	2	3	0	43	256.325	4	↓ MOL2 SDF SMILES Flexibase

22726646

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)	4.22	6.49	-6.33	1	3	0	42	255.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	6.9	-5.99	2	3	0	43	256.325	4	↓ MOL2 SDF SMILES Flexibase

22726648

Analogs

5286843

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	9.23	-44.87	0	5	-1	81	289.698	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	9.32	-24.34	1	5	0	83	290.706	3	↓ MOL2 SDF SMILES Flexibase

22726649

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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)	3.85	4.91	-8.74	1	4	0	51	271.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	5.4	-7.6	2	4	0	53	272.324	5	↓ MOL2 SDF SMILES Flexibase

22726651

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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)	3.83	5.01	-9.22	1	4	0	51	271.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	5.48	-7.62	2	4	0	53	272.324	5	↓ MOL2 SDF SMILES Flexibase

22726653

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.62	7.04	-6.43	1	3	0	42	269.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	7.47	-6.12	2	3	0	43	270.352	4	↓ MOL2 SDF SMILES Flexibase

22726656

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	7.16	-6.29	1	3	0	42	269.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.57	-5.98	2	3	0	43	270.352	4	↓ MOL2 SDF SMILES Flexibase

22726658

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	6.83	-6.87	1	3	0	42	269.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.32	-6.16	2	3	0	43	270.352	4	↓ MOL2 SDF SMILES Flexibase

22726678

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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)	3.92	6.04	-7.36	1	4	0	45	284.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	6.79	-37.39	2	4	0	46	285.367	5	↓ MOL2 SDF SMILES Flexibase

22726681

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	6.3	-6.51	1	3	0	42	255.317	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.27	6.79	-6.04	2	3	0	43	256.325	4	↓ MOL2 SDF SMILES Flexibase

22726685

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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)	3.88	4.91	-7.19	1	4	0	51	271.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	5.41	-7.29	2	4	0	53	272.324	5	↓ MOL2 SDF SMILES Flexibase

22726689

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	6.63	-8.24	1	3	0	42	287.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	7.12	-7.29	2	3	0	43	288.392	5	↓ MOL2 SDF SMILES Flexibase

22726696

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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)	3.67	4.77	-9.12	2	5	65	328.412	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	4.8	-32.14	3	5	66	329.42	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	3.59	-30.81	3	5	66	329.42	8	↓ MOL2 SDF SMILES Flexibase

22726740

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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)	3.01	4.48	-15.75	2	5	0	71	298.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.01	5.02	-12.99	3	5	0	73	299.35	5	↓ MOL2 SDF SMILES Flexibase

22726926

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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)	3.11	3.56	-13.54	1	6	0	79	348.424	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	4.1	-12.47	2	6	0	81	349.432	6	↓ MOL2 SDF SMILES Flexibase

22726929

Analogs

5287213
5287304
5288976

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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)	3.35	3.99	-14.75	1	5	0	70	338.816	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	4.79	-49.4	0	5	-1	73	337.808	4	↓ MOL2 SDF SMILES Flexibase

22726930

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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)	3.53	5.63	-16.18	1	6	0	73	375.494	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	6.43	-60.49	0	6	-1	76	374.486	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	6.3	-38.35	2	6	1	75	376.502	7	↓ MOL2 SDF SMILES Flexibase

22726934

Analogs

5287121
5287306

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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)	2.30	3.57	-15.89	1	6	0	79	334.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	4.38	-58.79	0	6	-1	82	333.389	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	4.15	-39.03	2	6	1	81	335.405	5	↓ MOL2 SDF SMILES Flexibase

22726936

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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	6.5	-52.81	0	8	-1	119	382.805	5	↓ MOL2 SDF SMILES Flexibase

22726940

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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)	2.70	3.39	-12.57	1	5	0	70	304.371	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.17	-53.93	0	5	-1	73	303.363	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	3.88	-39.55	2	5	1	72	305.379	4	↓ MOL2 SDF SMILES Flexibase

22726941

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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)	3.48	3.96	-11.51	1	5	0	70	383.267	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.48	4.78	-47.88	0	5	-1	73	382.259	4	↓ MOL2 SDF SMILES Flexibase

22726979

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.64	6.95	-6.77	1	3	0	42	269.344	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	7.44	-6.06	2	3	0	43	270.352	4	↓ MOL2 SDF SMILES Flexibase

22726983

Analogs

5287286

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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)	4.59	6.25	-7.78	1	3	0	42	293.725	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	6.72	-6.7	2	3	0	43	294.733	4	↓ MOL2 SDF SMILES Flexibase

22726989

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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)	4.36	6.56	-6.14	1	3	0	42	273.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	6.97	-6.53	2	3	0	43	274.315	4	↓ MOL2 SDF SMILES Flexibase

22727127

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	5.81	-8.08	1	3	0	42	277.27	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	6.26	-7.15	2	3	0	43	278.278	4	↓ MOL2 SDF SMILES Flexibase

22727133

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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)	4.08	5.8	-7.65	1	3	0	42	277.27	4	↓ MOL2 SDF SMILES Flexibase

22727148

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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)	4.72	6.35	-7.8	1	3	0	42	338.176	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	6.81	-6.57	2	3	0	43	339.184	4	↓ MOL2 SDF SMILES Flexibase

22727164

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.59	6.32	-6.82	1	3	0	42	293.725	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	6.75	-6.61	2	3	0	43	294.733	4	↓ MOL2 SDF SMILES Flexibase

22727178

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	5.74	-7.72	1	3	0	42	277.27	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	6.23	-8.2	2	3	0	43	278.278	4	↓ MOL2 SDF SMILES Flexibase

22727184

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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)	3.47	4.82	-9.59	1	5	0	60	301.342	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	5.32	-9.55	2	5	0	62	302.35	6	↓ MOL2 SDF SMILES Flexibase

22727221

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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)	4.36	6.34	-7.53	1	3	0	42	273.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	6.82	-6.98	2	3	0	43	274.315	4	↓ MOL2 SDF SMILES Flexibase

22727285

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	6.77	-8.33	1	3	0	42	287.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.21	7.21	-7.32	2	3	0	43	288.392	5	↓ MOL2 SDF SMILES Flexibase

22727321

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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)	3.55	6	-9.29	1	4	0	66	266.3	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	6.49	-9.89	2	4	0	67	267.308	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40583
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 = 40583 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40583&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": "40583"        

    });
</script>

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