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ZINC Item

Suppliers, Protomers, & Similar Substances

160980

Analogs

34485594

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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	1.57	-7.08	0	5	0	57	253.689	3	↓ MOL2 SDF SMILES Flexibase

153548

Analogs

32237759

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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)	2.31	-1.5	-11.95	0	3	0	57	250.106	2	↓ MOL2 SDF SMILES Flexibase

2555845

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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)	0.07	1.55	-6.13	1	5	0	59	184.195	4	↓ MOL2 SDF SMILES Flexibase

105383

Analogs

39233921
39281269

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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)	3.85	2.24	-8.41	0	2	0	33	276.133	2	↓ MOL2 SDF SMILES Flexibase

2506126

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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)	4.08	8.07	-9.32	0	3	0	39	350.237	3	↓ MOL2 SDF SMILES Flexibase

5687162

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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)	1.09	2.63	-9.96	1	4	0	59	164.164	0	↓ MOL2 SDF SMILES Flexibase

85155

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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)	3.18	1.35	-7.26	0	1	0	17	229.106	2	↓ MOL2 SDF SMILES Flexibase

85152

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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)	3.18	1.42	-7.9	0	1	0	17	229.106	2	↓ MOL2 SDF SMILES Flexibase

156843

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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)	1.74	-5.72	-12.04	3	4	0	60	271.345	2	↓ MOL2 SDF SMILES Flexibase

4271744

Analogs

34425901

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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)	2.09	-1.19	-5.66	1	2	0	29	178.231	1	↓ MOL2 SDF SMILES Flexibase

4277333

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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)	2.29	0.16	-9.68	0	5	0	59	310.419	4	↓ MOL2 SDF SMILES Flexibase

12370602

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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)	1.84	2.36	-3.31	0	3	0	33	174.203	1	↓ MOL2 SDF SMILES Flexibase

12370870

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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)	2.41	0.21	-7.9	0	3	0	30	202.044	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	0.39	-32.52	1	3	1	31	203.052	1	↓ MOL2 SDF SMILES Flexibase

2870344

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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)	3.12	-6.12	-16.99	1	7	0	94	386.458	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	-5.56	-55.05	0	7	-1	96	385.45	4	↓ MOL2 SDF SMILES Flexibase

36425

Analogs

1703061
6167748
12368774
31671510

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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)	2.55	2.72	-6.11	0	3	0	46	163.176	2	↓ MOL2 SDF SMILES Flexibase

22028678

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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)	-2.12	-0.98	-45.07	4	5	1	63	173.24	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.12	-3.36	-10.41	3	5	0	62	172.232	1	↓ MOL2 SDF SMILES Flexibase

158966

Analogs

42784466

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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)	2.02	0.88	-52.48	0	3	-1	45	192.219	2	↓ MOL2 SDF SMILES Flexibase

4271679

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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)	1.80	4.76	-48.57	0	3	-1	45	180.208	1	↓ MOL2 SDF SMILES Flexibase

3904273

Analogs

4426819
4426820

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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)	1.83	3.72	-11.73	2	8	0	95	350.371	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	1.78	-40.56	3	8	1	100	351.379	8	↓ MOL2 SDF SMILES Flexibase

3904275

Analogs

4426819
4426820

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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)	1.83	3.68	-13.1	2	8	0	95	350.371	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	1.24	-37.2	3	8	1	100	351.379	8	↓ MOL2 SDF SMILES Flexibase

13113973

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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)	2.62	4.06	-14.12	3	4	0	74	238.703	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	4.29	-36.23	2	4	-1	72	237.695	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	4.24	-36.92	2	4	-1	72	237.695	3	↓ MOL2 SDF SMILES Flexibase

141272

Analogs

34956906

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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)	3.07	1.18	-10.17	1	2	0	28	208.211	2	↓ MOL2 SDF SMILES Flexibase

15923386

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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)	2.20	7.26	-10.52	2	7	0	91	324.388	4	↓ MOL2 SDF SMILES Flexibase

153542

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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)	1.01	1.24	-15.27	2	5	0	75	268.338	3	↓ MOL2 SDF SMILES Flexibase

153539

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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)	1.01	0.84	-12.78	2	5	0	75	268.338	3	↓ MOL2 SDF SMILES Flexibase

172329

Analogs

12367520

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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)	3.25	1.34	-8.75	0	2	0	20	245.347	3	↓ MOL2 SDF SMILES Flexibase

77081

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SERPH-1-E	Collagen-binding Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SERPH_HUMAN	P50454	Collagen-binding Protein 1, Human	3100	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)	2.89	3.99	-10.44	1	4	0	55	263.727	2	↓ MOL2 SDF SMILES Flexibase

12368153

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SERPH-1-E	Collagen-binding Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3100	0.51	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SERPH_HUMAN	P50454	Collagen-binding Protein 1, Human	3100	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)	2.89	-2.15	-10.22	1	4	0	55	263.727	2	↓ MOL2 SDF SMILES Flexibase

96903510

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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)	4.00	7.52	-4.45	1	3	0	36	294.398	2	↓ MOL2 SDF SMILES Flexibase

96903511

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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)	4.00	7.47	-4.2	1	3	0	36	294.398	2	↓ MOL2 SDF SMILES Flexibase

1045046

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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)	1.11	5.07	-9.03	0	3	0	33	213.283	2	↓ MOL2 SDF SMILES Flexibase

4394996

Analogs

4977052
21837708
31358822

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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)	3.72	1.3	-14.02	1	4	0	47	339.313	7	↓ MOL2 SDF SMILES Flexibase

18249479

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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	8.48	-7.63	3	6	0	86	279.731	5	↓ MOL2 SDF SMILES Flexibase

95913212

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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)	2.04	1.86	-5.98	2	3	0	44	231.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.32	-42.12	3	3	1	45	232.303	2	↓ MOL2 SDF SMILES Flexibase

95913213

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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)	2.04	1.83	-6.1	2	3	0	44	231.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.32	-41.81	3	3	1	45	232.303	2	↓ MOL2 SDF SMILES Flexibase

31414250

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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)	2.80	6.72	-3.19	0	1	0	3	199.297	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.18	-36.68	1	1	1	4	200.305	2	↓ MOL2 SDF SMILES Flexibase

31414253

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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)	2.80	6.7	-3.23	0	1	0	3	199.297	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	9.17	-36.68	1	1	1	4	200.305	2	↓ MOL2 SDF SMILES Flexibase

22064446

Analogs

22064449
26824949

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	85	0.55	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	85	0.55	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	85	0.55	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	23	0.59	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	0.59	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	23	0.59	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.59	Binding ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.64	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	3	0.66	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	9	0.63	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	23	0.59	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	116	0.54	Binding ≤ 1μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	116	0.54	Binding ≤ 1μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	116	0.54	Binding ≤ 1μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	19.6	0.60	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	8.5	0.63	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	19.6	0.60	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.16	0.76	Binding ≤ 1μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	19.6	0.60	Binding ≤ 1μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	19.6	0.60	Binding ≤ 1μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	19.6	0.60	Binding ≤ 1μM
ADA2A_RAT	P22909	Alpha-2a Adrenergic Receptor, Rat	116	0.54	Binding ≤ 10μM
ADA2B_RAT	P19328	Alpha-2b Adrenergic Receptor, Rat	116	0.54	Binding ≤ 10μM
ADA2C_RAT	P22086	Alpha-2c Adrenergic Receptor, Rat	116	0.54	Binding ≤ 10μM
DRD1_RAT	P18901	Dopamine D1 Receptor, Rat	19.6	0.60	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	8.5	0.63	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	19.6	0.60	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.16	0.76	Binding ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	19.6	0.60	Binding ≤ 10μM
DRD4_RAT	P30729	Dopamine D4 Receptor, Rat	19.6	0.60	Binding ≤ 10μM
DRD5_RAT	P25115	Dopamine D5 Receptor, Rat	19.6	0.60	Binding ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	6.24	0.64	Functional ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	0.199526231	0.75	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)	2.64	3.08	-8.58	1	3	0	33	247.338	2	↓ MOL2 SDF SMILES Flexibase

25726114

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	1670	0.45	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.70	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	78	0.55	Binding ≤ 10μM
DRD4-2-E	Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	169	0.53	Binding ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.64	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	900	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	123	0.54	Binding ≤ 1μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.1	0.70	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	169	0.53	Binding ≤ 1μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	1180	0.46	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	123	0.54	Binding ≤ 10μM
DRD3_HUMAN	P35462	Dopamine D3 Receptor, Human	1.1	0.70	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	169	0.53	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	1670	0.45	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	5.7	0.64	Functional ≤ 10μM
DRD2_HUMAN	P14416	Dopamine D2 Receptor, Human	42	0.57	Functional ≤ 10μM
DRD3_RAT	P19020	Dopamine D3 Receptor, Rat	0.36	0.73	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)	2.00	1.22	-5.81	1	4	0	42	249.31	2	↓ MOL2 SDF SMILES Flexibase

26729865

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)	2.00	1.06	-8.85	1	4	0	42	249.31	2	↓ MOL2 SDF SMILES Flexibase

52541473

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	2	0.39	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.34	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.23	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.35	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	66	0.32	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.37	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	16	0.35	Binding ≤ 10μM
5HT1A-2-E	Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.37	Functional ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	89	0.32	Binding ≤ 10μM
Z80094-1-O	CHO-MG (Ovarian Cells) (cluster #1 Of 1), Other	Other	7	0.37	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104304	Z104304	Adrenergic Receptor Alpha-1	89	0.32	Binding ≤ 1μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	18.6208714	0.35	Binding ≤ 1μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	322	0.29	Binding ≤ 1μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	4.5708819	0.38	Binding ≤ 1μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	16	0.35	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	0.1	0.45	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	0.158489319	0.44	Binding ≤ 1μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	24	0.34	Binding ≤ 1μM
5HT1D_MOUSE	Q61224	Serotonin 1d (5-HT1d) Receptor, Mouse	0.34	0.43	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	89	0.32	Binding ≤ 10μM
ADA1A_HUMAN	P35348	Alpha-1a Adrenergic Receptor, Human	18.6208714	0.35	Binding ≤ 10μM
ADA1B_HUMAN	P35368	Alpha-1b Adrenergic Receptor, Human	322	0.29	Binding ≤ 10μM
ADA1D_HUMAN	P25100	Alpha-1d Adrenergic Receptor, Human	4.5708819	0.38	Binding ≤ 10μM
DRD4_HUMAN	P21917	Dopamine D4 Receptor, Human	16	0.35	Binding ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	0.158489319	0.44	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	0.1	0.45	Binding ≤ 10μM
5HT1B_HUMAN	P28222	Serotonin 1b (5-HT1b) Receptor, Human	24	0.34	Binding ≤ 10μM
5HT1D_MOUSE	Q61224	Serotonin 1d (5-HT1d) Receptor, Mouse	0.34	0.43	Binding ≤ 10μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	10000	0.23	Binding ≤ 10μM
Z80094	Z80094	CHO-MG (Ovarian Cells)	7.1	0.37	Functional ≤ 10μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	7.1	0.37	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)	4.38	11.38	-13.41	0	6	0	49	422.573	7	↓ MOL2 SDF SMILES Flexibase

13804934

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	2	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	2.1	0.40	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	0.33	0.44	Binding ≤ 1μM
5HT1A_HUMAN	P08908	Serotonin 1a (5-HT1a) Receptor, Human	0.33	0.44	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	2.1	0.40	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)	4.10	9.23	-13.26	1	6	0	60	408.546	6	↓ MOL2 SDF SMILES Flexibase

64725931

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Popular Name: S 14506 S 14506

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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)	4.11	9.03	-12.53	1	5	0	45	407.489	6	↓ MOL2 SDF SMILES Flexibase

22002214

Analogs

512

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	265	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	0.46	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	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)	2.16	5.69	-11.34	1	4	0	45	276.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	7.04	-48.98	1	4	1	43	277.388	3	↓ MOL2 SDF SMILES Flexibase

22002218

Analogs

512

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	265	0.46	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	0.46	Binding ≤ 1μM
5HT7R_HUMAN	P34969	Serotonin 7 (5-HT7) Receptor, Human	265	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)	2.16	5.69	-11.35	1	4	0	45	276.38	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	6.82	-50.27	1	4	1	43	277.388	3	↓ MOL2 SDF SMILES Flexibase

1547851

Analogs

3830990

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Popular Name: LEVETIRACETAM LEVETIRACETAM

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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)	0.23	1.97	-16.36	2	4	0	63	170.212	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.02	0.04	-9.17	2	4	0	64	170.212	3	↓ MOL2 SDF SMILES Flexibase

3830990

Analogs

1547851

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Popular Name: Levetiracetam Levetiracetam

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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)	0.23	2	-16.44	2	4	0	63	170.212	3	↓ MOL2 SDF SMILES Flexibase

839816

Analogs

538646

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Popular Name: BMS-204352 BMS-204352

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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)	4.38	2.86	-8.57	1	3	0	38	359.706	3	↓ MOL2 SDF SMILES Flexibase

1539133

Analogs

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Popular Name: CP-154526 CP-154526

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.43	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_RAT	P35353	Corticotropin Releasing Factor Receptor 1, Rat	5.5	0.43	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	2.7	0.44	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	2.7	0.44	Binding ≤ 10μM
CRFR1_RAT	P35353	Corticotropin Releasing Factor Receptor 1, Rat	5.5	0.43	Binding ≤ 10μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	2.7	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)	6.02	2.73	-7.89	0	4	0	33	364.537	6	↓ MOL2 SDF SMILES Flexibase

1910234

Analogs

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Popular Name: SL327 SL327

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JUN-1-E	Proto-oncogene C-JUN (cluster #1 Of 2), Eukaryotic	Eukaryotes	2030	0.35	Binding ≤ 10μM
MP2K2-1-E	Dual Specificity Mitogen-activated Protein Kinase Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	220	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MP2K2_HUMAN	P36507	Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human	220	0.41	Binding ≤ 1μM
MP2K2_HUMAN	P36507	Dual Specificity Mitogen-activated Protein Kinase Kinase 2, Human	220	0.41	Binding ≤ 10μM
JUN_HUMAN	P05412	Proto-oncogene C-JUN, Human	2030	0.35	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)	3.06	6.95	-11.64	4	3	0	76	335.354	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.73	-38.57	5	3	1	77	336.362	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = ryan
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'ryan' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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