ZINC 12

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ZINC Item

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6729198

Analogs

4927750
4927766
4927771

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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	7.83	-15.57	2	5	0	67	367.474	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.31	-34.36	3	5	1	68	368.482	8	↓ MOL2 SDF SMILES Flexibase

6729201

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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)	3.95	8.49	-15.68	2	5	0	67	381.501	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	8.98	-34.15	3	5	1	68	382.509	8	↓ MOL2 SDF SMILES Flexibase

6729204

Analogs

4927773

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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)	4.44	9.27	-15.27	2	5	0	67	395.528	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.44	9.75	-34.46	3	5	1	68	396.536	9	↓ MOL2 SDF SMILES Flexibase

6729206

Analogs

4927783

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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	7.14	-18.2	2	6	0	76	397.5	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	7.61	-34.52	3	6	1	77	398.508	9	↓ MOL2 SDF SMILES Flexibase

6729211

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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)	3.67	7.9	-17.42	2	5	0	67	385.464	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	8.38	-36.82	3	5	1	68	386.472	8	↓ MOL2 SDF SMILES Flexibase

6729214

Analogs

9674152
4927758
4927809
4927815

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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)	4.65	9.03	-14.82	2	5	0	67	415.946	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.65	9.51	-38.14	3	5	1	68	416.954	8	↓ MOL2 SDF SMILES Flexibase

6729216

Analogs

4927850
4927856

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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)	3.80	8.58	-15.98	2	5	0	67	381.501	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.80	9.06	-35.57	3	5	1	68	382.509	9	↓ MOL2 SDF SMILES Flexibase

6729218

Analogs

4927850
4927856

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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)	4.25	9.26	-15.82	2	5	0	67	395.528	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.74	-35.53	3	5	1	68	396.536	9	↓ MOL2 SDF SMILES Flexibase

6729224

Analogs

4927868
4927875
4927876
4927883

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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)	3.96	8.65	-15.67	2	5	0	67	399.491	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	9.13	-40.05	3	5	1	68	400.499	9	↓ MOL2 SDF SMILES Flexibase

52839169

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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)	3.31	7.98	-9.1	4	4	0	70	282.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.25	-27.99	5	4	1	71	283.33	2	↓ MOL2 SDF SMILES Flexibase

52839170

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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)	3.31	7.99	-8.2	4	4	0	70	282.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.84	-27.05	5	4	1	71	283.33	2	↓ MOL2 SDF SMILES Flexibase

52839217

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)	2.77	7.28	-9.79	4	4	0	70	250.305	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	7.55	-24.39	5	4	1	71	251.313	2	↓ MOL2 SDF SMILES Flexibase

52839218

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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)	4.04	8.09	-10.39	4	4	0	70	319.195	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	8.34	-23.95	5	4	1	71	320.203	2	↓ MOL2 SDF SMILES Flexibase

52839220

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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)	3.54	8.01	-11	4	4	0	70	329.201	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	7.87	-24.81	5	4	1	71	330.209	2	↓ MOL2 SDF SMILES Flexibase

52839222

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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)	2.91	7.38	-12.12	4	4	0	70	268.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.91	7.67	-28.45	5	4	1	71	269.303	2	↓ MOL2 SDF SMILES Flexibase

52839224

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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)	3.43	7.84	-11.17	4	4	0	70	284.75	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	8.12	-27.74	5	4	1	71	285.758	2	↓ MOL2 SDF SMILES Flexibase

52839226

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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)	3.22	8.23	-24.33	5	4	1	71	265.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	7.96	-9.71	4	4	0	70	264.332	2	↓ MOL2 SDF SMILES Flexibase

52839228

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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	7.31	-13.27	4	4	0	70	286.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	7.6	-24.43	5	4	1	71	287.293	2	↓ MOL2 SDF SMILES Flexibase

52839230

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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)	2.51	7.72	-13.73	4	5	0	94	275.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	7.99	-33.46	5	5	1	95	276.323	2	↓ MOL2 SDF SMILES Flexibase

52839232

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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)	3.68	7.96	-10.97	4	4	0	70	347.191	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	8.25	-31.43	5	4	1	71	348.199	2	↓ MOL2 SDF SMILES Flexibase

52839235

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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)	3.40	7.85	-11.42	4	4	0	70	284.75	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.81	-24.77	5	4	1	71	285.758	2	↓ MOL2 SDF SMILES Flexibase

52839236

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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)	3.58	7.94	-9.53	4	4	0	70	329.201	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.22	-28.66	5	4	1	71	330.209	2	↓ MOL2 SDF SMILES Flexibase

52839237

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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)	3.45	7.84	-9.55	4	4	0	70	284.75	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.12	-28.51	5	4	1	71	285.758	2	↓ MOL2 SDF SMILES Flexibase

52839238

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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)	3.52	7.85	-11.12	4	4	0	70	302.74	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	7.98	-24.21	5	4	1	71	303.748	2	↓ MOL2 SDF SMILES Flexibase

52839240

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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)	2.94	7.37	-9.97	4	4	0	70	268.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.66	-29.19	5	4	1	71	269.303	2	↓ MOL2 SDF SMILES Flexibase

52839241

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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	7.93	-11.09	4	4	0	70	329.201	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.21	-27.78	5	4	1	71	330.209	2	↓ MOL2 SDF SMILES Flexibase

52839243

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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)	4.06	8.36	-10.15	4	4	0	70	319.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	8.32	-27.07	5	4	1	71	320.203	2	↓ MOL2 SDF SMILES Flexibase

52839245

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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)	2.83	6.85	-26.59	5	5	1	80	281.339	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.58	-10.03	4	5	0	79	280.331	3	↓ MOL2 SDF SMILES Flexibase

52839248

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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	7.38	-12.35	4	4	0	70	286.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.64	-27.74	5	4	1	71	287.293	2	↓ MOL2 SDF SMILES Flexibase

52839250

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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)	2.81	6.58	-12.49	4	5	0	79	280.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	6.84	-25.79	5	5	1	80	281.339	3	↓ MOL2 SDF SMILES Flexibase

52839252

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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)	2.78	6.63	-11.87	4	5	0	79	280.331	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	6.81	-23.11	5	5	1	80	281.339	3	↓ MOL2 SDF SMILES Flexibase

52839254

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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	7.92	-8.84	4	4	0	70	264.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	7.78	-23.81	5	4	1	71	265.34	2	↓ MOL2 SDF SMILES Flexibase

52839256

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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)	2.53	7.72	-11.81	4	5	0	94	275.315	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.53	8	-34.81	5	5	1	95	276.323	2	↓ MOL2 SDF SMILES Flexibase

52839257

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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)	3.68	7.94	-11.14	4	4	0	70	347.191	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	8.18	-25.89	5	4	1	71	348.199	2	↓ MOL2 SDF SMILES Flexibase

52839260

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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	7.95	-9.97	4	4	0	70	264.332	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.21	-24.5	5	4	1	71	265.34	2	↓ MOL2 SDF SMILES Flexibase

52839262

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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)	3.69	9	-24.34	5	4	1	71	279.367	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	8.72	-9.5	4	4	0	70	278.359	3	↓ MOL2 SDF SMILES Flexibase

52839264

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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	7.43	-11.93	4	4	0	70	286.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.71	-32.63	5	4	1	71	287.293	2	↓ MOL2 SDF SMILES Flexibase

52839266

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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	8.45	-23.82	5	4	1	71	279.367	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.67	-8.88	4	4	0	70	278.359	2	↓ MOL2 SDF SMILES Flexibase

52839267

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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)	2.89	7.32	-13.78	4	4	0	70	268.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.57	-25.05	5	4	1	71	269.303	2	↓ MOL2 SDF SMILES Flexibase

52839269

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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)	4.04	8.32	-12.24	4	4	0	70	319.195	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	8.28	-27.27	5	4	1	71	320.203	2	↓ MOL2 SDF SMILES Flexibase

52839271

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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)	3.68	7.94	-12.01	4	4	0	70	347.191	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	8.19	-27.35	5	4	1	71	348.199	2	↓ MOL2 SDF SMILES Flexibase

52839273

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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	7.38	-11.45	4	4	0	70	286.285	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	7.64	-26.29	5	4	1	71	287.293	2	↓ MOL2 SDF SMILES Flexibase

52839274

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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	8.5	-10.05	4	4	0	70	278.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.76	-24.47	5	4	1	71	279.367	2	↓ MOL2 SDF SMILES Flexibase

52839276

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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)	3.58	8.51	-8.85	4	4	0	70	278.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.44	-23.91	5	4	1	71	279.367	2	↓ MOL2 SDF SMILES Flexibase

52839278

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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)	3.54	7.88	-11.24	4	4	0	70	302.74	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.16	-31.58	5	4	1	71	303.748	2	↓ MOL2 SDF SMILES Flexibase

52839280

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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	8.68	-8.75	4	4	0	70	278.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.54	-23.8	5	4	1	71	279.367	2	↓ MOL2 SDF SMILES Flexibase

52839282

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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	8.62	-10.03	4	4	0	70	278.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.88	-24.3	5	4	1	71	279.367	2	↓ MOL2 SDF SMILES Flexibase

52839284

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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	8.86	-8.24	4	4	0	70	278.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	8.55	-23.84	5	4	1	71	279.367	3	↓ MOL2 SDF SMILES Flexibase

13281694

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34568425

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.62	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	34	0.62	Binding ≤ 1μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	34	0.62	Binding ≤ 10μM

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)	3.71	8.57	-7.4	1	2	0	29	220.275	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.71	8.59	-9.81	1	2	0	29	220.275	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	8.98	-29.88	2	2	1	30	221.283	2	↓ MOL2 SDF SMILES Flexibase

64549072

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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	9.8	-14.38	1	3	0	52	297.72	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.22	9.78	-31.16	2	3	1	54	298.728	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4081
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 = 4081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4081&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": "4081"        

    });
</script>

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