ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

27316399

Analogs

42851474

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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)	2.23	7.99	-22.57	2	13	0	181	610.653	11	↓ MOL2 SDF SMILES Flexibase

71524214

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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)	3.17	9.41	-6.29	0	4	0	38	273.38	2	↓ MOL2 SDF SMILES Flexibase

11813598

Analogs

11813600

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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)	1.62	0.23	-19.58	0	8	0	75	429.517	10	↓ MOL2 SDF SMILES Flexibase

11813600

Analogs

11813598

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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)	1.62	0.3	-19.22	0	8	0	75	429.517	10	↓ MOL2 SDF SMILES Flexibase

11814370

Analogs

11814373

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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	0.32	-18.15	0	8	0	75	443.544	10	↓ MOL2 SDF SMILES Flexibase

11814373

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11814370

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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	-0.03	-18.41	0	8	0	75	443.544	10	↓ MOL2 SDF SMILES Flexibase

11838747

Analogs

11838750

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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)	1.39	-2.64	-96.53	4	6	2	69	366.502	10	↓ MOL2 SDF SMILES Flexibase

11838750

Analogs

11838747

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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)	1.39	-3.16	-96.38	4	6	2	69	366.502	10	↓ MOL2 SDF SMILES Flexibase

11839426

Analogs

11839428

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Popular Name: methyl methyl

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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)	2.03	-2.05	-103.56	4	7	2	86	408.539	11	↓ MOL2 SDF SMILES Flexibase

11839428

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11839426

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Popular Name: methyl methyl

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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)	2.03	-1.95	-104.6	4	7	2	86	408.539	11	↓ MOL2 SDF SMILES Flexibase

11841163

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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)	3.08	1.39	-11.46	1	6	0	74	370.327	7	↓ MOL2 SDF SMILES Flexibase

11843407

Analogs

11843408

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Popular Name: methyl methyl

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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)	2.01	-2.05	-101.39	4	7	2	86	408.539	11	↓ MOL2 SDF SMILES Flexibase

11843408

Analogs

11843407

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Popular Name: methyl methyl

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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)	2.01	-1.95	-101.8	4	7	2	86	408.539	11	↓ MOL2 SDF SMILES Flexibase

11844551

Analogs

67446694
67722856
67722861
67769679

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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)	2.46	0.68	-12.6	1	6	0	74	338.31	6	↓ MOL2 SDF SMILES Flexibase

11973830

Analogs

11973843

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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)	4.44	-0.73	-18.75	0	7	0	70	522.667	11	↓ MOL2 SDF SMILES Flexibase

11973843

Analogs

11973830

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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)	4.44	-0.65	-17.16	0	7	0	70	522.667	11	↓ MOL2 SDF SMILES Flexibase

11997218

Analogs

11997224

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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)	2.23	-0.94	-17.41	0	7	0	70	460.596	10	↓ MOL2 SDF SMILES Flexibase

11997224

Analogs

11997218

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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)	2.23	-1.26	-17.41	0	7	0	70	460.596	10	↓ MOL2 SDF SMILES Flexibase

36143419

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	69	0.30	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	69	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)	3.07	4.95	-16.51	2	8	0	105	520.479	9	↓ MOL2 SDF SMILES Flexibase

12004938

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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)	3.56	-0.18	-11.23	0	4	0	39	357.475	7	↓ MOL2 SDF SMILES Flexibase

12029527

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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)	2.42	-3.33	-9.98	2	7	0	89	386.477	6	↓ MOL2 SDF SMILES Flexibase

12034464

Analogs

12034466

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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)	3.37	0.35	-17.02	0	8	0	76	485.577	11	↓ MOL2 SDF SMILES Flexibase

12034466

Analogs

12034464

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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)	3.37	0.24	-17.15	0	8	0	76	485.577	11	↓ MOL2 SDF SMILES Flexibase

12035016

Analogs

12035022

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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	-1.72	-23.62	1	8	0	86	482.577	10	↓ MOL2 SDF SMILES Flexibase

12035022

Analogs

12035016

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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	-0.95	-16.63	1	8	0	86	482.577	10	↓ MOL2 SDF SMILES Flexibase

12036079

Analogs

12036086

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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)	1.26	0.3	-24.07	0	10	0	100	467.526	9	↓ MOL2 SDF SMILES Flexibase

12036086

Analogs

12036079

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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)	1.26	-0.07	-21.81	0	10	0	100	467.526	9	↓ MOL2 SDF SMILES Flexibase

12038756

Analogs

12038760

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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)	3.60	0.17	-12.56	0	6	0	57	431.573	10	↓ MOL2 SDF SMILES Flexibase

12038760

Analogs

12038756

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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)	3.60	-0.11	-12.13	0	6	0	57	431.573	10	↓ MOL2 SDF SMILES Flexibase

12038876

Analogs

12038881

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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)	2.17	1.43	-11.94	0	9	0	96	431.489	9	↓ MOL2 SDF SMILES Flexibase

12038881

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12038876

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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)	2.17	1.45	-11.53	0	9	0	96	431.489	9	↓ MOL2 SDF SMILES Flexibase

12040903

Analogs

12040909

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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)	3.39	-1.96	-17.93	0	7	0	74	497.56	10	↓ MOL2 SDF SMILES Flexibase

12040909

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12040903

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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)	3.39	-2.38	-13.77	0	7	0	74	497.56	10	↓ MOL2 SDF SMILES Flexibase

12208947

Analogs

12208955

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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)	3.28	-2.83	-92.27	4	5	2	60	378.557	10	↓ MOL2 SDF SMILES Flexibase

12208955

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12208947

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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)	3.28	-2.7	-92.01	4	5	2	60	378.557	10	↓ MOL2 SDF SMILES Flexibase

36331671

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	95	0.23	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	93	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	95	0.23	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	95	0.23	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	93	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	17.72	-39.61	1	9	1	98	590.826	24	↓ MOL2 SDF SMILES Flexibase

36331678

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	110	0.25	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	219	0.24	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	110	0.25	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	110	0.25	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	219	0.24	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	18.76	-32.65	0	7	1	69	547.801	23	↓ MOL2 SDF SMILES Flexibase

36331698

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	31	0.26	Binding ≤ 10μM
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	382	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	30.5	0.26	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	30.5	0.26	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	382	0.22	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)	6.59	20.09	-42.34	1	7	1	78	595.911	29	↓ MOL2 SDF SMILES Flexibase

36331701

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	188	0.22	Binding ≤ 10μM
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	684	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	188	0.22	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	188	0.22	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	684	0.21	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)	4.92	21.12	-42.44	1	7	1	78	589.882	29	↓ MOL2 SDF SMILES Flexibase

36331711

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	53	0.28	Binding ≤ 10μM
PTAFR-2-E	Platelet Activating Factor Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1256	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	53	0.28	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	53	0.28	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	1256	0.23	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.70	20.37	-35.71	0	5	1	49	524.832	26	↓ MOL2 SDF SMILES Flexibase

36331727

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.26	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	57	0.23	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	57	0.23	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	5.7	0.26	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	5.7	0.26	Binding ≤ 10μM
Z50512	Z50512	Cavia Porcellus	57	0.23	Functional ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	57	0.23	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)	4.81	18.88	-34.86	1	9	1	98	618.88	26	↓ MOL2 SDF SMILES Flexibase

36331735

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	15	0.25	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	101	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	9.2	0.26	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	9.2	0.26	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	97	0.22	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)	4.81	18.97	-38.88	1	9	1	98	618.88	26	↓ MOL2 SDF SMILES Flexibase

36331738

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	21	0.28	Binding ≤ 10μM
PTAFR-1-E	Platelet Activating Factor Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	95	0.25	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	21.2	0.28	Binding ≤ 1μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	21.2	0.28	Binding ≤ 10μM
PTAFR_HUMAN	P25105	Platelet Activating Factor Receptor, Human	95	0.25	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.92	18.31	-33.32	0	7	1	69	547.801	23	↓ MOL2 SDF SMILES Flexibase

12218201

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)	3.78	0.54	-14.17	0	6	0	57	411.498	9	↓ MOL2 SDF SMILES Flexibase

12218256

Analogs

12218257

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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)	2.71	0.46	-14.98	0	8	0	80	459.539	11	↓ MOL2 SDF SMILES Flexibase

12218257

Analogs

12218256

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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)	2.71	-0.09	-13.35	0	8	0	80	459.539	11	↓ MOL2 SDF SMILES Flexibase

22995871

Analogs

34334060
34334062
34616887
2581377

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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)	2.11	3.48	-10.35	0	4	0	53	256.323	4	↓ MOL2 SDF SMILES Flexibase

22995875

Analogs

32167242
4087751

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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)	1.78	2.92	-2.77	0	1	0	9	212.03	1	↓ MOL2 SDF SMILES Flexibase

26143813

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)	-2.07	-5.53	-50.09	5	11	-1	180	330.217	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.07	-4.37	-131.6	4	11	-2	183	329.209	4	↓ MOL2 SDF SMILES Flexibase

26143820

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)	-2.07	-5.42	-51	5	11	-1	180	330.217	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.07	-4.27	-131.54	4	11	-2	183	329.209	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 11535
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 = 11535 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11535&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": "11535"        

    });
</script>

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