ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52955754

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ergotamine Ergotamine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.27	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	0.8	0.30	Binding ≤ 1μM
5HT5A_HUMAN	P47898	Serotonin 5a (5-HT5a) Receptor, Human	14	0.26	Binding ≤ 1μM
5HT1D_HUMAN	P28221	Serotonin 1d (5-HT1d) Receptor, Human	0.8	0.30	Binding ≤ 10μM
5HT5A_HUMAN	P47898	Serotonin 5a (5-HT5a) Receptor, Human	14	0.26	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)	2.08	7.36	-18.87	3	10	0	118	581.673	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	7.98	-50.03	2	10	-1	121	580.665	4	↓ MOL2 SDF SMILES Flexibase

56727892

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Popular Name: lysergamide lysergamide

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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)	1.29	2.65	-11.3	3	4	0	62	267.332	1	↓ MOL2 SDF SMILES Flexibase

56871260

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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)	2.67	7.51	-17.96	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.6	-52.59	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871261

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)	2.67	6.89	-16.95	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.98	-55.56	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871262

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)	2.67	6.88	-14.96	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	8.39	-46.63	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871263

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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)	2.67	7.23	-18.47	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	7.71	-52.84	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase

56871297

Analogs

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Popular Name: ergocornine ergocornine

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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)	2.14	6.29	-16.83	3	10	0	118	561.683	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	6.93	-49.97	2	10	-1	121	560.675	4	↓ MOL2 SDF SMILES Flexibase

56871298

Analogs

22038461

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Popular Name: ergosine ergosine

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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)	1.93	5.23	-17.86	3	10	0	118	547.656	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.03	-50.37	2	10	-1	121	546.648	4	↓ MOL2 SDF SMILES Flexibase

13793923

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)	3.29	11.38	-45.06	2	4	1	47	323.416	4	↓ MOL2 SDF SMILES Flexibase

13793926

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	14.51	-44.43	1	4	1	36	365.497	5	↓ MOL2 SDF SMILES Flexibase

13793929

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)	3.47	11.88	-44.85	2	4	1	47	337.443	4	↓ MOL2 SDF SMILES Flexibase

13793932

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	15	-44.29	1	4	1	36	379.524	5	↓ MOL2 SDF SMILES Flexibase

13793935

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.21	12.46	-44.81	2	4	1	47	351.47	4	↓ MOL2 SDF SMILES Flexibase

13793938

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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)	5.01	15.58	-44.17	1	4	1	36	393.551	5	↓ MOL2 SDF SMILES Flexibase

13793941

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.71	13.13	-44.77	2	4	1	47	365.497	4	↓ MOL2 SDF SMILES Flexibase

13793944

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)	5.52	16.26	-44.12	1	4	1	36	407.578	5	↓ MOL2 SDF SMILES Flexibase

13793947

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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)	5.22	13.52	-44.72	2	4	1	47	379.524	4	↓ MOL2 SDF SMILES Flexibase

13793950

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)	6.02	16.65	-44.23	1	4	1	36	421.605	5	↓ MOL2 SDF SMILES Flexibase

13794013

Analogs

5161585

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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)	2.74	8.62	-41.44	2	3	1	30	297.422	2	↓ MOL2 SDF SMILES Flexibase

14583981

Analogs

33755716
3652604

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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	20	0.60	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.60	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.60	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	20	0.60	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	140	0.53	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	140	0.53	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	140	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	20	0.60	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	20	0.60	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	20	0.60	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	20	0.60	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	140	0.53	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	140	0.53	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	140	0.53	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	20	0.60	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	20	0.60	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	20	0.60	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	20	0.60	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	140	0.53	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	140	0.53	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	140	0.53	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)	2.77	6.45	-6.42	1	2	0	19	236.318	0	↓ MOL2 SDF SMILES Flexibase

14583982

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)	1.81	7.83	-58.28	2	4	0	60	268.316	1	↓ MOL2 SDF SMILES Flexibase

14583984

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)	1.81	7.6	-58.26	2	4	0	60	268.316	1	↓ MOL2 SDF SMILES Flexibase

14583986

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)	1.38	1.84	-12.91	3	5	0	68	311.385	2	↓ MOL2 SDF SMILES Flexibase

14583988

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)	1.38	0.96	-12.57	3	5	0	68	311.385	2	↓ MOL2 SDF SMILES Flexibase

14583994

Analogs

33755716
34226640
34226641
3652604

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Popular Name: dimethylBLAH dimethylBLAH

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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	80	0.55	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.55	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.55	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.55	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	130	0.54	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	130	0.54	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	130	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	80	0.55	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	80	0.55	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	80	0.55	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	80	0.55	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	130	0.54	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	130	0.54	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	130	0.54	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	80	0.55	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	80	0.55	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	80	0.55	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	80	0.55	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	130	0.54	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	130	0.54	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	130	0.54	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)	2.94	8.62	-38.82	2	2	1	20	239.342	0	↓ MOL2 SDF SMILES Flexibase

14583996

Analogs

33755716
34226640
34226641
3652604

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAH dimethylBLAH

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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	5	0.65	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.54	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	110	0.54	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.54	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	5	0.65	Binding ≤ 1μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	5	0.65	Binding ≤ 1μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	5	0.65	Binding ≤ 1μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	5	0.65	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	110	0.54	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	110	0.54	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	110	0.54	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	5	0.65	Binding ≤ 10μM
5HT1B_RAT	P28564	Serotonin 1b (5-HT1b) Receptor, Rat	5	0.65	Binding ≤ 10μM
5HT1D_RAT	P28565	Serotonin 1d (5-HT1d) Receptor, Rat	5	0.65	Binding ≤ 10μM
5HT1F_RAT	P30940	Serotonin 1f (5-HT1f) Receptor, Rat	5	0.65	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	110	0.54	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	110	0.54	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	110	0.54	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)	2.94	8.83	-38.54	2	2	1	20	239.342	0	↓ MOL2 SDF SMILES Flexibase

55646795

Analogs

27194681

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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)	2.73	9.45	-11.23	0	4	0	28	337.467	3	↓ MOL2 SDF SMILES Flexibase

65731196

Analogs

Draw Identity 99% 90% 80% 70%

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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)	2.64	6.65	-15.73	3	10	0	118	575.71	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.8	-48.36	2	10	-1	121	574.702	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	8.85	-50.47	4	10	1	119	576.718	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38663
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 = 38663 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38663&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": "38663"        

    });
</script>

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