ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

506

Analogs

14037
1846944
5649654
29047079
29047082

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	40	0.58	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.43	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	6100	0.41	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	9	0.63	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	420	0.50	Binding ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 7), Other	Other	6300	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	77	0.55	Binding ≤ 1μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	8.5	0.63	Binding ≤ 1μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	420	0.50	Binding ≤ 1μM
SC6A3_HUMAN	Q01959	Dopamine Transporter, Human	6100	0.41	Binding ≤ 10μM
Z104302	Z104302	Glutamate NMDA Receptor	6300	0.40	Binding ≤ 10μM
SC6A2_HUMAN	P23975	Norepinephrine Transporter, Human	77	0.55	Binding ≤ 10μM
SC6A4_RAT	P31652	Serotonin Transporter, Rat	8.5	0.63	Binding ≤ 10μM
SC6A4_HUMAN	P31645	Serotonin Transporter, Human	420	0.50	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)	1.50	-1.22	-52.38	3	3	1	47	247.362	5	↓ MOL2 SDF SMILES Flexibase

659

Analogs

1567464
2694435
2694436
2694437
2694440

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Popular Name: SD-2124-01 SD-2124-01

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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	-2.27	-40.33	3	3	1	46	250.362	7	↓ MOL2 SDF SMILES Flexibase

44828187

Analogs

44410571
44410573
44410576
44410579
44410451

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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)	4.18	9.21	-7.34	1	3	0	53	284.403	7	↓ MOL2 SDF SMILES Flexibase

44828188

Analogs

44410571
44410573
44410576
44410579
44410451

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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)	4.18	9.02	-7.64	1	3	0	53	284.403	7	↓ MOL2 SDF SMILES Flexibase

44828190

Analogs

44410571
44410573
44410576
44410579
44410451

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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)	4.18	9.02	-8.04	1	3	0	53	284.403	7	↓ MOL2 SDF SMILES Flexibase

44828191

Analogs

44410571
44410573
44410576
44410579
44410451

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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)	4.18	9.22	-6.17	1	3	0	53	284.403	7	↓ MOL2 SDF SMILES Flexibase

44828192

Analogs

49043192
44410559
44410562
44410565
44410568

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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)	2.15	6.87	-7.38	1	3	0	53	228.295	4	↓ MOL2 SDF SMILES Flexibase

44828194

Analogs

49043192
44410559
44410562
44410565
44410568

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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)	2.15	6.87	-8.63	1	3	0	53	228.295	4	↓ MOL2 SDF SMILES Flexibase

44828195

Analogs

49043192
44410559
44410562
44410565
44410568

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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)	2.15	6.66	-9.71	1	3	0	53	228.295	4	↓ MOL2 SDF SMILES Flexibase

44828197

Analogs

49043192
44410559
44410562
44410565
44410568

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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)	2.15	6.66	-9.28	1	3	0	53	228.295	4	↓ MOL2 SDF SMILES Flexibase

44828198

Analogs

44410451
44410454
44410457
44410460
44410571

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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	7.65	-7.36	1	3	0	53	242.322	5	↓ MOL2 SDF SMILES Flexibase

44828200

Analogs

44410451
44410454
44410457
44410460
44410571

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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	7.65	-8.64	1	3	0	53	242.322	5	↓ MOL2 SDF SMILES Flexibase

44828201

Analogs

44410451
44410454
44410457
44410460
44410571

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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	7.44	-9.62	1	3	0	53	242.322	5	↓ MOL2 SDF SMILES Flexibase

44828203

Analogs

44410451
44410454
44410457
44410460
44410571

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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	7.44	-9.21	1	3	0	53	242.322	5	↓ MOL2 SDF SMILES Flexibase

44828204

Analogs

44410559
44410562
44410565
44410568

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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)	3.15	7.42	-6.68	1	3	0	53	242.322	4	↓ MOL2 SDF SMILES Flexibase

44828206

Analogs

44410559
44410562
44410565
44410568

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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)	3.15	7.42	-7.97	1	3	0	53	242.322	4	↓ MOL2 SDF SMILES Flexibase

44828207

Analogs

44410559
44410562
44410565
44410568

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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)	3.15	7.21	-8.96	1	3	0	53	242.322	4	↓ MOL2 SDF SMILES Flexibase

44828209

Analogs

44410559
44410562
44410565
44410568

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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)	3.15	7.21	-8.47	1	3	0	53	242.322	4	↓ MOL2 SDF SMILES Flexibase

44828210

Analogs

44410559
44410562
44410565
44410568

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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)	1.65	6.22	-12.95	1	3	0	53	214.268	3	↓ MOL2 SDF SMILES Flexibase

44828212

Analogs

44410559
44410562
44410565
44410568

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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)	1.65	6.22	-13.14	1	3	0	53	214.268	3	↓ MOL2 SDF SMILES Flexibase

44828213

Analogs

44410559
44410562
44410565
44410568

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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)	1.65	6.03	-16.04	1	3	0	53	214.268	3	↓ MOL2 SDF SMILES Flexibase

44828215

Analogs

44410559
44410562
44410565
44410568

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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)	1.65	6.03	-16.05	1	3	0	53	214.268	3	↓ MOL2 SDF SMILES Flexibase

34560686

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)	3.30	7.49	-8.84	0	1	0	24	211.186	2	↓ MOL2 SDF SMILES Flexibase

34560688

Analogs

38247051

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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)	3.36	6.79	-9.87	0	2	0	33	241.212	3	↓ MOL2 SDF SMILES Flexibase

34560690

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)	3.72	7.74	-8.78	1	2	0	29	350.178	5	↓ MOL2 SDF SMILES Flexibase

34561076

Analogs

21989307

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Popular Name: ethyl ethyl

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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)	3.11	8.18	-8.85	0	2	0	26	208.232	4	↓ MOL2 SDF SMILES Flexibase

34561078

Analogs

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Popular Name: ethyl ethyl

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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	8.63	-8.37	0	2	0	26	222.259	4	↓ MOL2 SDF SMILES Flexibase

34561080

Analogs

21989307

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Popular Name: ethyl ethyl

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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	8.49	-5.03	0	2	0	26	222.259	4	↓ MOL2 SDF SMILES Flexibase

50663570

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)	2.05	5.06	-9.1	2	4	0	58	290.75	5	↓ MOL2 SDF SMILES Flexibase

50663571

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)	2.05	5.14	-10.17	2	4	0	58	290.75	5	↓ MOL2 SDF SMILES Flexibase

50663574

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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)	2.05	5.15	-10.19	2	4	0	58	290.75	5	↓ MOL2 SDF SMILES Flexibase

50663575

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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)	2.05	5.06	-9.03	2	4	0	58	290.75	5	↓ MOL2 SDF SMILES Flexibase

35629937

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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)	0.90	6.28	-39.89	3	3	0	68	205.257	4	↓ MOL2 SDF SMILES Flexibase

35629939

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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)	4.64	9.63	-48.85	1	5	-1	78	304.366	7	↓ MOL2 SDF SMILES Flexibase

52035770

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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)	0.88	5.35	-30.81	5	3	1	64	176.243	3	↓ MOL2 SDF SMILES Flexibase

52035774

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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)	0.88	5.19	-31.93	5	3	1	64	176.243	3	↓ MOL2 SDF SMILES Flexibase

71495675

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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)	2.58	4.92	-39.63	3	1	1	28	162.256	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	4.6	-2.02	2	1	0	26	161.248	1	↓ MOL2 SDF SMILES Flexibase

71495676

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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)	2.58	4.87	-39.45	3	1	1	28	162.256	1	↓ MOL2 SDF SMILES Flexibase

71496821

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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)	2.35	7.75	-5.59	0	1	0	17	174.243	2	↓ MOL2 SDF SMILES Flexibase

71496943

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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)	1.99	5.63	-41.9	3	1	1	28	176.283	2	↓ MOL2 SDF SMILES Flexibase

71496945

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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)	1.99	5.62	-41.33	3	1	1	28	176.283	2	↓ MOL2 SDF SMILES Flexibase

71498746

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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)	1.90	3.18	-49.68	3	2	1	37	182.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	2.91	-5.53	2	2	0	35	181.21	2	↓ MOL2 SDF SMILES Flexibase

71498751

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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)	1.90	3.24	-39.12	3	2	1	37	182.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	2.95	-3.34	2	2	0	35	181.21	2	↓ MOL2 SDF SMILES Flexibase

71498974

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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)	2.81	4.92	-44.42	3	1	1	28	182.674	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	4.64	-2.69	2	1	0	26	181.666	1	↓ MOL2 SDF SMILES Flexibase

52832889

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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)	1.57	8.08	-4.44	1	2	0	36	158.204	2	↓ MOL2 SDF SMILES Flexibase

52832891

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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)	1.57	7.93	-5.7	1	2	0	36	158.204	2	↓ MOL2 SDF SMILES Flexibase

52832893

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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)	1.57	7.94	-6.11	1	2	0	36	158.204	2	↓ MOL2 SDF SMILES Flexibase

52832895

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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)	1.57	8.17	-5.97	1	2	0	36	158.204	2	↓ MOL2 SDF SMILES Flexibase

71499287

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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)	1.42	4.64	-46.12	3	1	1	28	184.209	2	↓ MOL2 SDF SMILES Flexibase

71500510

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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)	3.62	6.81	-40.59	3	1	1	28	190.31	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 338
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 = 338 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=338&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": "338"        

    });
</script>

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