ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52955698

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)	3.24	5.96	-14.54	2	6	0	73	465.377	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	8.01	-58.34	3	6	1	74	466.385	7	↓ MOL2 SDF SMILES Flexibase

52955744

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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)	3.04	13.41	-22.3	0	8	0	85	549.451	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	15.48	-65.5	1	8	1	87	550.459	11	↓ MOL2 SDF SMILES Flexibase

52955747

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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)	3.04	13.45	-22.38	0	8	0	85	549.451	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	15.5	-65.06	1	8	1	87	550.459	11	↓ MOL2 SDF SMILES Flexibase

52955779

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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	9.37	-19.66	1	7	0	79	507.414	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	11.43	-62.69	2	7	1	81	508.422	9	↓ MOL2 SDF SMILES Flexibase

52955781

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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	9.35	-18.83	1	7	0	79	507.414	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	11.39	-62.45	2	7	1	81	508.422	9	↓ MOL2 SDF SMILES Flexibase

13408666

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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)	-0.98	9.46	-43.97	1	5	1	48	356.442	3	↓ MOL2 SDF SMILES Flexibase

26143451

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	240	0.39	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	770	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	770	0.36	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	240	0.39	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	770	0.36	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	240	0.39	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)	4.55	10.64	-37.51	1	3	1	23	324.444	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.55	8.35	-7.33	0	3	0	22	323.436	4	↓ MOL2 SDF SMILES Flexibase

58569477

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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)	5.78	13.79	-103.51	4	9	2	95	640.777	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.78	9.65	-15.94	2	9	0	93	638.761	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.78	12	-51.56	3	9	1	94	639.769	8	↓ MOL2 SDF SMILES Flexibase

14557980

Analogs

14557983
14775338
14775341
15046570
30726844

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Popular Name: Norisoboldine Norisoboldine

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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)	2.25	2.84	-54.68	4	5	1	76	314.361	2	↓ MOL2 SDF SMILES Flexibase

14557983

Analogs

14775338
14775341
15046570
30726844
14557980

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Popular Name: Laurelliptine Laurelliptine

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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)	2.25	2.84	-54.67	4	5	1	76	314.361	2	↓ MOL2 SDF SMILES Flexibase

14559007

Analogs

14559010
14725347
14725362
19550899
19550901

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Popular Name: Norisocorydine Norisocorydine

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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)	2.75	5.86	-56.55	3	5	1	65	328.388	3	↓ MOL2 SDF SMILES Flexibase

14559010

Analogs

14725347
14725362
19550899
19550901
26980973

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Popular Name: Norisocorydine Norisocorydine

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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)	2.75	6.16	-55.46	3	5	1	65	328.388	3	↓ MOL2 SDF SMILES Flexibase

14559015

Analogs

14775347
14775353
13481265

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Popular Name: Romucosine H Romucosine H

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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	6.91	-13.08	1	7	0	77	385.416	4	↓ MOL2 SDF SMILES Flexibase

66066652

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	2400	0.33	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)	4.70	12.89	-40.36	1	2	1	14	318.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	10.69	-7.67	0	2	0	12	317.432	4	↓ MOL2 SDF SMILES Flexibase

66073944

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.24	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	1203	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1203	0.19	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	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)	6.19	18.44	-91.73	2	8	2	61	594.804	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.19	14.02	-13.47	0	8	0	59	592.788	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.19	16.24	-48.51	1	8	1	60	593.796	11	↓ MOL2 SDF SMILES Flexibase

66073945

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.24	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	1203	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1203	0.19	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	21	0.24	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)	6.19	18.44	-94.1	2	8	2	61	594.804	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.19	14.01	-14.13	0	8	0	59	592.788	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.19	16.25	-51.36	1	8	1	60	593.796	11	↓ MOL2 SDF SMILES Flexibase

66073967

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.25	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	174	0.21	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1600	0.18	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2700	0.17	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.27	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	616	0.19	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	661	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	661	0.19	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	2.67	0.27	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	9.68	0.25	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	174	0.21	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	2700	0.17	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	661	0.19	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	2.67	0.27	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	9.68	0.25	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	174	0.21	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)	6.46	19.21	-92.67	2	8	2	61	608.831	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.46	14.8	-13.61	0	8	0	59	606.815	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.46	17.01	-50.17	1	8	1	60	607.823	12	↓ MOL2 SDF SMILES Flexibase

66073968

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	245	0.21	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.27	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	600	0.19	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	7384	0.16	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	600	0.19	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.14	0.28	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	7.59	0.25	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	245	0.21	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	7384	0.16	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.14	0.28	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	7.59	0.25	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	245	0.21	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)	6.40	19.29	-88.17	2	8	2	61	608.831	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.40	14.86	-18.13	0	8	0	59	606.815	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	17.06	-50.05	1	8	1	60	607.823	12	↓ MOL2 SDF SMILES Flexibase

66073969

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	245	0.21	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.28	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.25	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	770	0.19	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	7384	0.16	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	770	0.19	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.14	0.28	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	7.59	0.25	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	245	0.21	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	7384	0.16	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.14	0.28	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	7.59	0.25	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	245	0.21	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)	6.40	19.29	-87.86	2	8	2	61	608.831	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.40	14.85	-18.3	0	8	0	59	606.815	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.40	17.05	-49.74	1	8	1	60	607.823	12	↓ MOL2 SDF SMILES Flexibase

66074305

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.33	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	3000	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	28	0.39	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.1	0.46	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	28	0.39	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.1	0.46	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)	4.35	8.32	-45.83	3	4	1	54	372.46	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.35	6.12	-10.6	2	4	0	53	371.452	6	↓ MOL2 SDF SMILES Flexibase

66074306

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.36	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	6	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	6.1	0.44	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	230	0.36	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	1600	0.31	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	230	0.36	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)	3.85	7.57	-45.39	3	4	1	54	358.433	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.85	5.37	-10.78	2	4	0	53	357.425	5	↓ MOL2 SDF SMILES Flexibase

66074307

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	250	0.37	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	2400	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	2.5	0.48	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	250	0.37	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	2.5	0.48	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	250	0.37	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)	3.58	6.78	-45.38	3	4	1	54	344.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	4.58	-11.31	2	4	0	53	343.398	4	↓ MOL2 SDF SMILES Flexibase

66074308

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	31	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	31	0.42	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	31	0.42	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)	3.47	6.93	-47.62	3	4	1	54	344.406	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	4.58	-11.12	2	4	0	53	343.398	4	↓ MOL2 SDF SMILES Flexibase

66074309

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3700	0.32	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	620	0.36	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	2	0.51	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	3700	0.32	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	2	0.51	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)	3.20	6.13	-47.61	3	4	1	54	330.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	3.78	-11.65	2	4	0	53	329.371	3	↓ MOL2 SDF SMILES Flexibase

66074347

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.38	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	490	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	0.54	0.50	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	100	0.38	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	0.54	0.50	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	100	0.38	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)	4.84	10.47	-42.38	2	3	1	34	356.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.84	8.29	-8.74	1	3	0	33	355.453	6	↓ MOL2 SDF SMILES Flexibase

66074416

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2007	0.18	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	2007	0.18	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	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)	7.44	20.21	-92.06	2	7	2	52	633.668	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.44	15.79	-12.41	0	7	0	50	631.652	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.44	18.02	-49.79	1	7	1	51	632.66	10	↓ MOL2 SDF SMILES Flexibase

66074417

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2007	0.18	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	Binding ≤ 1μM
DRD1_HUMAN	P21728	Dopamine D1 Receptor, Human	2007	0.18	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	35	0.24	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)	7.44	20.21	-91.9	2	7	2	52	633.668	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.44	15.8	-12.33	0	7	0	50	631.652	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.44	17.99	-46.02	1	7	1	51	632.66	10	↓ MOL2 SDF SMILES Flexibase

66074418

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	0.22	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	0.22	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)	6.18	18.63	-96.29	2	7	2	52	564.778	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.18	14.22	-12.88	0	7	0	50	562.762	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	16.43	-53.15	1	7	1	51	563.77	10	↓ MOL2 SDF SMILES Flexibase

66074419

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	0.22	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	191	0.22	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)	6.18	18.63	-96.08	2	7	2	52	564.778	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.18	14.22	-12.84	0	7	0	50	562.762	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.18	16.43	-53.58	1	7	1	51	563.77	10	↓ MOL2 SDF SMILES Flexibase

66074420

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	539	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	539	0.21	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	539	0.21	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)	4.90	18.87	-96.02	2	9	2	78	566.754	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	14.46	-15.97	0	9	0	75	564.738	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	16.66	-49.97	1	9	1	77	565.746	10	↓ MOL2 SDF SMILES Flexibase

66074421

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	539	0.21	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	539	0.21	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	539	0.21	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)	4.90	18.87	-95.82	2	9	2	78	566.754	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.90	14.46	-15.94	0	9	0	75	564.738	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.90	16.66	-50.05	1	9	1	77	565.746	10	↓ MOL2 SDF SMILES Flexibase

66074422

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	44	0.24	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	44	0.24	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)	5.92	17.65	-94.01	2	8	2	61	580.777	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	13.23	-12.29	0	8	0	59	578.761	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	15.46	-50.12	1	8	1	60	579.769	10	↓ MOL2 SDF SMILES Flexibase

66074423

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	44	0.24	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	44	0.24	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)	5.92	17.66	-95.04	2	8	2	61	580.777	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	13.23	-12.39	0	8	0	59	578.761	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.92	15.43	-46.58	1	8	1	60	579.769	10	↓ MOL2 SDF SMILES Flexibase

40442119

Analogs

1561184

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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)	-1.08	7.18	-40.79	2	3	1	40	282.363	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38652
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 = 38652 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38652&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": "38652"        

    });
</script>

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