ZINC 12

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)	0.12	3.16	-49.97	0	5	-1	65	197.214	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.12	5.6	-77.08	1	5	0	66	198.222	3	↓ MOL2 SDF SMILES Flexibase

4168119

Analogs

4168121
19498382
19498383
19498384
19498385

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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)	2.65	1.17	-41.89	1	5	1	40	327.452	3	↓ MOL2 SDF SMILES Flexibase

4168121

Analogs

19498382
19498383
19498384
19498385
4168119

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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)	2.65	0.38	-44.39	1	5	1	40	327.452	3	↓ MOL2 SDF SMILES Flexibase

69054854

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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)	1.28	6.79	-53.16	0	5	-1	65	261.301	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	9.05	-68.53	1	5	0	66	262.309	5	↓ MOL2 SDF SMILES Flexibase

55153169

Analogs

4187796

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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)	3.19	5.52	-54.18	3	8	1	93	345.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	4.22	-8.17	2	8	0	89	344.419	4	↓ MOL2 SDF SMILES Flexibase

66066404

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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)	0.27	10.66	-95.83	2	8	0	104	434.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	9.37	-59.34	1	8	-1	99	433.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	8.64	-55.31	3	8	1	101	435.451	6	↓ MOL2 SDF SMILES Flexibase

66066405

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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)	0.27	10.66	-96.38	2	8	0	104	434.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	9.41	-62.79	1	8	-1	99	433.435	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	8.64	-55.72	3	8	1	101	435.451	6	↓ MOL2 SDF SMILES Flexibase

66074186

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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)	-1.00	7.36	-101.47	3	8	0	115	394.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	7.05	-60.23	2	8	-1	113	393.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.00	5.34	-61.97	4	8	1	112	395.386	4	↓ MOL2 SDF SMILES Flexibase

66074187

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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)	-1.00	7.37	-101.87	3	8	0	115	394.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.00	7.06	-61.77	2	8	-1	113	393.37	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.00	5.36	-62.29	4	8	1	112	395.386	4	↓ MOL2 SDF SMILES Flexibase

66122876

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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	7.94	-5.64	1	3	0	34	332.806	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.3	-52.75	2	3	1	38	333.814	4	↓ MOL2 SDF SMILES Flexibase

66122878

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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	8.02	-6.6	1	3	0	34	332.806	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.39	-52.75	2	3	1	38	333.814	4	↓ MOL2 SDF SMILES Flexibase

66124445

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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	8.49	-6.64	1	3	0	34	332.806	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.85	-52.59	2	3	1	38	333.814	4	↓ MOL2 SDF SMILES Flexibase

66124447

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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	8.48	-7.44	1	3	0	34	332.806	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.23	9.85	-52.57	2	3	1	38	333.814	4	↓ MOL2 SDF SMILES Flexibase

70187090

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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)	-0.05	-1.73	-7	3	5	0	71	182.227	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.05	0.69	-48.65	4	5	1	72	183.235	1	↓ MOL2 SDF SMILES Flexibase

70194966

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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)	1.12	1.9	-9.19	3	5	0	71	246.314	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	4.16	-48	4	5	1	72	247.322	3	↓ MOL2 SDF SMILES Flexibase

49573642

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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	118	0.30	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	149	0.30	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.36	Binding ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	6475	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6	0.36	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	118	0.30	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	149	0.30	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	6475	0.23	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	6	0.36	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	118	0.30	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	149	0.30	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)	2.88	6.79	-13.46	1	6	0	66	430.552	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.15	9.29	-50.12	3	6	1	71	431.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	9.03	-52.35	2	6	1	67	431.56	7	↓ MOL2 SDF SMILES Flexibase

38573862

Analogs

20759552
8877302

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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	9.54	-25.72	0	7	0	84	407.47	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 178894
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 = 178894 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=178894&filter.purchasability=annotated

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<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": "178894"        

    });
</script>

ZINC 12

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