ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12402062

Analogs

12402063
3666251
3666252
2191962

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.89	7.36	-24.89	2	8	0	100	480.646	9	↓ MOL2 SDF SMILES Flexibase

12402063

Analogs

3666251
3666252
12402062

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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)	4.88	6.42	-26.18	2	8	0	100	452.592	7	↓ MOL2 SDF SMILES Flexibase

12402064

Analogs

3668498
1025045

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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)	3.32	3.31	-28.04	2	8	0	100	396.484	3	↓ MOL2 SDF SMILES Flexibase

4168466

Analogs

4168467

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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)	4.73	-1.67	-9.56	1	5	0	59	363.498	4	↓ MOL2 SDF SMILES Flexibase

4168467

Analogs

4168466

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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)	4.73	-2.78	-15.01	1	5	0	59	363.498	4	↓ MOL2 SDF SMILES Flexibase

64538983

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.125892541	0.46	Functional ≤ 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)	3.83	9.6	-15.69	1	7	0	80	421.526	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.18	-41.2	2	7	1	81	422.534	5	↓ MOL2 SDF SMILES Flexibase

64539809

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.316227766	0.42	Functional ≤ 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)	4.58	13	-21.17	1	7	0	80	433.487	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	13.33	-39.42	2	7	1	81	434.495	5	↓ MOL2 SDF SMILES Flexibase

64539810

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.45	Functional ≤ 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)	2.81	10.15	-65.92	2	8	1	90	423.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	9.74	-23.14	1	8	0	85	422.464	5	↓ MOL2 SDF SMILES Flexibase

64540235

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.45	Functional ≤ 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)	3.51	10.36	-63.63	2	7	1	77	422.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.95	-21.52	1	7	0	72	421.476	5	↓ MOL2 SDF SMILES Flexibase

64540256

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.158489319	0.43	Functional ≤ 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)	3.60	10.46	-33.81	1	8	0	93	434.475	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.53	-49.11	2	8	1	94	435.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.63	-55.6	2	8	1	94	435.483	5	↓ MOL2 SDF SMILES Flexibase

64540340

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.45	Functional ≤ 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)	3.88	12.45	-61.76	2	7	1	77	422.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.98	-46.54	2	7	1	74	422.484	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	12.25	-27.16	1	7	0	72	421.476	5	↓ MOL2 SDF SMILES Flexibase

64540493

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.199526231	0.44	Functional ≤ 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)	3.02	9.91	-21.06	1	8	0	85	442.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	10.32	-63.1	2	8	1	90	443.528	5	↓ MOL2 SDF SMILES Flexibase

64540495

Analogs

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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 1), Eukaryotic	Eukaryotes	2	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	1.58489319	0.40	Functional ≤ 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)	2.24	8.9	-17.97	1	9	0	106	417.473	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	9.37	-41.84	2	9	1	107	418.481	5	↓ MOL2 SDF SMILES Flexibase

64540634

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2512	0.28	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	10000	0.25	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2511.88643	0.28	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.316227766	0.48	Functional ≤ 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)	3.67	10.3	-18.04	1	6	0	82	372.428	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.67	10.74	-50.32	2	6	1	83	373.436	2	↓ MOL2 SDF SMILES Flexibase

64540635

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	1585	0.28	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2512	0.27	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	1584.89319	0.28	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2511.88643	0.27	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.630957344	0.44	Functional ≤ 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)	3.84	10.14	-21.42	1	6	0	82	390.418	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	10.58	-59.76	2	6	1	83	391.426	2	↓ MOL2 SDF SMILES Flexibase

64540663

Analogs

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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 1), Eukaryotic	Eukaryotes	5	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	5.01187234	0.36	Functional ≤ 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)	4.64	11.99	-28.02	1	6	0	67	432.499	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	12.31	-45.76	2	6	1	69	433.507	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.64	12.41	-73.39	3	6	2	70	434.515	5	↓ MOL2 SDF SMILES Flexibase

64540685

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.44	Functional ≤ 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)	3.88	11.01	-29.25	1	8	0	93	430.512	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.17	-53.8	2	8	1	94	431.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	11.17	-48.86	2	8	1	94	431.52	5	↓ MOL2 SDF SMILES Flexibase

64540686

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.251188643	0.42	Functional ≤ 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)	2.97	10.23	-29.19	1	8	0	93	430.512	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	10.58	-50.44	2	8	1	94	431.52	5	↓ MOL2 SDF SMILES Flexibase

64540947

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.44	Functional ≤ 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)	3.91	10.97	-26.4	1	7	0	80	433.487	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	11.3	-44.36	2	7	1	81	434.495	5	↓ MOL2 SDF SMILES Flexibase

64541176

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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 1), Eukaryotic	Eukaryotes	1	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	1	0.43	Functional ≤ 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	9.65	-13.7	1	6	0	67	406.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	10.24	-39.45	2	6	1	69	407.416	5	↓ MOL2 SDF SMILES Flexibase

64548403

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.158489319	0.44	Functional ≤ 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)	2.95	9.99	-17.86	1	8	0	93	416.485	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	10.57	-42.92	2	8	1	94	417.493	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	11.05	-76.98	3	8	2	96	418.501	5	↓ MOL2 SDF SMILES Flexibase

64548404

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.158489319	0.46	Functional ≤ 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)	3.69	10.75	-39.1	2	7	1	78	409.51	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	11.33	-74.89	3	7	2	79	410.518	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	10.27	-14.27	1	7	0	77	408.502	6	↓ MOL2 SDF SMILES Flexibase

64548503

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.44	Functional ≤ 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)	3.80	10.54	-71.06	2	7	1	77	440.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.80	10.13	-23.53	1	7	0	72	439.466	5	↓ MOL2 SDF SMILES Flexibase

64548504

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.45	Functional ≤ 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)	3.00	9.83	-68.78	2	8	1	90	423.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	9.42	-26.74	1	8	0	85	422.464	5	↓ MOL2 SDF SMILES Flexibase

64548564

Analogs

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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 1), Eukaryotic	Eukaryotes	1	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.630957344	0.40	Functional ≤ 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)	3.73	11.23	-20.82	1	7	0	72	435.503	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	11.64	-67.7	2	7	1	77	436.511	5	↓ MOL2 SDF SMILES Flexibase

64548875

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	2512	0.25	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1259	0.27	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	2511.88643	0.25	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	1258.92541	0.27	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.316227766	0.43	Functional ≤ 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)	4.89	9.7	-16.02	1	6	0	67	431.414	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.89	10.14	-44.85	2	6	1	69	432.422	4	↓ MOL2 SDF SMILES Flexibase

64548876

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	6310	0.23	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	794	0.27	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2_HUMAN	Q12809	HERG, Human	6309.57344	0.23	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	794.328235	0.27	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.630957344	0.40	Functional ≤ 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)	5.00	10	-18.38	1	6	0	67	449.404	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.00	10.45	-50.73	2	6	1	69	450.412	4	↓ MOL2 SDF SMILES Flexibase

64548967

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.1	0.45	Functional ≤ 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)	2.98	10.51	-75.44	2	8	1	90	423.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	10.1	-33.42	1	8	0	85	422.464	5	↓ MOL2 SDF SMILES Flexibase

64549001

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.199526231	0.44	Functional ≤ 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)	2.37	9.11	-68.31	2	8	1	90	423.472	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.7	-20.32	1	8	0	85	422.464	5	↓ MOL2 SDF SMILES Flexibase

64549317

Analogs

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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 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.316227766	0.42	Functional ≤ 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)	3.04	9.56	-29.21	1	8	0	93	434.475	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	10.07	-53.55	2	8	1	94	435.483	5	↓ MOL2 SDF SMILES Flexibase

64549410

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2512	0.28	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	2511.88643	0.28	Functional ≤ 10μM
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	7.94328235	0.40	Functional ≤ 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)	2.77	9.61	-16.22	1	7	0	95	373.416	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	10.19	-44.82	2	7	1	96	374.424	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 100691
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 = 100691 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=100691&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": "100691"        

    });
</script>

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