ZINC 12

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ZINC Item

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53373230

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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	7.18	-54.81	4	6	1	86	386.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	5.52	-18.39	3	6	0	85	385.439	9	↓ MOL2 SDF SMILES Flexibase

53373233

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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	7.2	-55.32	4	6	1	86	386.447	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	4.71	-17.79	3	6	0	85	385.439	9	↓ MOL2 SDF SMILES Flexibase

53373649

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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	8.56	-51.2	4	6	1	86	396.511	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	6.32	-16.76	3	6	0	85	395.503	10	↓ MOL2 SDF SMILES Flexibase

53373652

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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	8.57	-51.74	4	6	1	86	396.511	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	6.54	-17.62	3	6	0	85	395.503	10	↓ MOL2 SDF SMILES Flexibase

12021968

Analogs

13537354
1662779

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3A-1-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	680	0.43	Functional ≤ 10μM
NMD3B-1-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	680	0.43	Functional ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	680	0.43	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	680	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	680	0.43	Functional ≤ 10μM
NMD3A_RAT	Q9R1M7	Glutamate [NMDA] Receptor Subunit 3A, Rat	680	0.43	Functional ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	680	0.43	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	680	0.43	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)	3.10	-2.01	-11.81	2	3	0	49	267.328	5	↓ MOL2 SDF SMILES Flexibase

12021985

Analogs

15147518

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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)	2.61	-3.6	-13.56	3	4	0	70	283.327	5	↓ MOL2 SDF SMILES Flexibase

12021990

Analogs

12021993

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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)	2.35	5.25	-11.41	2	4	0	61	297.354	5	↓ MOL2 SDF SMILES Flexibase

12021993

Analogs

12021990

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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)	2.35	4.85	-12.69	2	4	0	61	297.354	5	↓ MOL2 SDF SMILES Flexibase

62157749

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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)	3.40	6.6	-9.9	2	3	0	49	281.355	5	↓ MOL2 SDF SMILES Flexibase

62157773

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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)	4.06	6.38	-11.8	2	3	0	49	281.355	5	↓ MOL2 SDF SMILES Flexibase

62157774

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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	6.45	-14.88	2	3	0	49	299.345	5	↓ MOL2 SDF SMILES Flexibase

36338975

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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)	3.82	10.85	-15.92	1	6	0	74	397.471	11	↓ MOL2 SDF SMILES Flexibase

36339189

Analogs

31350727
25886551

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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)	4.40	9.41	-11.48	1	4	0	48	359.853	8	↓ MOL2 SDF SMILES Flexibase

22699009

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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)	4.84	8.68	-14.17	1	3	0	38	351.78	7	↓ MOL2 SDF SMILES Flexibase

13259943

Analogs

16922371
16922374

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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)	2.27	10.23	-56.8	1	4	-1	69	322.384	7	↓ MOL2 SDF SMILES Flexibase

13259952

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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)	1.60	8.83	-61.12	1	5	-1	78	338.383	7	↓ MOL2 SDF SMILES Flexibase

13259999

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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)	1.55	8.4	-63.75	1	6	-1	88	390.362	9	↓ MOL2 SDF SMILES Flexibase

13279028

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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)	3.26	7.61	-55.57	1	6	-1	102	349.366	7	↓ MOL2 SDF SMILES Flexibase

13279029

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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)	2.43	7.93	-52.04	1	7	-1	111	379.392	9	↓ MOL2 SDF SMILES Flexibase

13403577

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Popular Name: Clovamide Clovamide

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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)	-0.59	-1.08	-68.1	5	8	-1	150	358.326	6	↓ MOL2 SDF SMILES Flexibase

13403582

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Popular Name: Clovamide Clovamide

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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)	-0.59	-1.06	-69.83	5	8	-1	150	358.326	6	↓ MOL2 SDF SMILES Flexibase

23038927

Analogs

30863789
2608788
21329565

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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)	4.16	8.86	-16.8	1	5	0	57	369.461	10	↓ MOL2 SDF SMILES Flexibase

23911398

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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	7.59	-19.37	1	5	0	57	377.387	9	↓ MOL2 SDF SMILES Flexibase

13426857

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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)	1.97	12.97	-51.83	0	5	-1	84	375.448	9	↓ MOL2 SDF SMILES Flexibase

13426873

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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)	1.31	11.57	-55.05	0	6	-1	93	391.447	9	↓ MOL2 SDF SMILES Flexibase

13426954

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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)	1.25	11.14	-57.95	0	7	-1	103	443.426	11	↓ MOL2 SDF SMILES Flexibase

58004924

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)	4.09	11.45	-15.92	1	6	0	74	409.482	12	↓ MOL2 SDF SMILES Flexibase

58004926

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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)	4.09	11.44	-15.88	1	6	0	74	409.482	12	↓ MOL2 SDF SMILES Flexibase

58305167

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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)	4.14	9.76	-13.04	1	2	0	29	337.316	6	↓ MOL2 SDF SMILES Flexibase

58333110

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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)	3.02	7.02	-16.42	2	4	0	58	344.361	6	↓ MOL2 SDF SMILES Flexibase

947424

Analogs

34969377
34969378

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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)	3.65	8.02	-14.82	1	5	0	57	355.434	9	↓ MOL2 SDF SMILES Flexibase

948275

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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)	4.46	2.16	-11.68	1	5	0	71	378.472	8	↓ MOL2 SDF SMILES Flexibase

948276

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

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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)	4.46	2.43	-11.58	1	5	0	71	378.472	8	↓ MOL2 SDF SMILES Flexibase

13799939

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.41	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1500	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	1500	0.41	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	1500	0.41	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)	3.10	5.75	-11.16	2	3	0	49	267.328	5	↓ MOL2 SDF SMILES Flexibase

13799942

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3A-1-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	330	0.43	Functional ≤ 10μM
NMD3B-1-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	330	0.43	Functional ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	330	0.43	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	330	0.43	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	330	0.43	Functional ≤ 10μM
NMD3A_RAT	Q9R1M7	Glutamate [NMDA] Receptor Subunit 3A, Rat	330	0.43	Functional ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	330	0.43	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	330	0.43	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)	3.77	6.27	-11.75	2	3	0	49	301.773	5	↓ MOL2 SDF SMILES Flexibase

13799945

Analogs

39884254

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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)	4.20	6.68	-13.44	2	3	0	49	336.218	5	↓ MOL2 SDF SMILES Flexibase

13799948

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3A-1-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	3400	0.33	Functional ≤ 10μM
NMD3B-1-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.33	Functional ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.33	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3400	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	3400	0.33	Functional ≤ 10μM
NMD3A_RAT	Q9R1M7	Glutamate [NMDA] Receptor Subunit 3A, Rat	3400	0.33	Functional ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	3400	0.33	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	3400	0.33	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)	3.50	6.35	-9.94	2	4	0	73	326.783	5	↓ MOL2 SDF SMILES Flexibase

13799952

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3A-1-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	Functional ≤ 10μM
NMD3B-1-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.31	Functional ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.31	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	9000	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	9000	0.31	Functional ≤ 10μM
NMD3A_RAT	Q9R1M7	Glutamate [NMDA] Receptor Subunit 3A, Rat	9000	0.31	Functional ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	9000	0.31	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	9000	0.31	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)	3.06	6.62	-18.49	2	4	0	73	326.783	5	↓ MOL2 SDF SMILES Flexibase

13799954

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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)	2.38	6.1	-18.14	2	4	0	73	292.338	5	↓ MOL2 SDF SMILES Flexibase

13799956

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3A-1-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #1 Of 1), Eukaryotic	Eukaryotes	7400	0.34	Functional ≤ 10μM
NMD3B-1-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #1 Of 2), Eukaryotic	Eukaryotes	7400	0.34	Functional ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7400	0.34	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	7400	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	7400	0.34	Functional ≤ 10μM
NMD3A_RAT	Q9R1M7	Glutamate [NMDA] Receptor Subunit 3A, Rat	7400	0.34	Functional ≤ 10μM
NMD3B_RAT	Q8VHN2	Glutamate [NMDA] Receptor Subunit 3B, Rat	7400	0.34	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	7400	0.34	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	6.26	-11.86	2	3	0	49	301.773	5	↓ MOL2 SDF SMILES Flexibase

13799959

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	8300	0.34	Functional ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	8300	0.34	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NMDZ1_RAT	P35439	Glutamate (NMDA) Receptor Subunit Zeta 1, Rat	8300	0.34	Functional ≤ 10μM
NMDE2_RAT	Q00960	Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat	8300	0.34	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)	4.19	6.32	-11.84	2	3	0	49	301.773	5	↓ MOL2 SDF SMILES Flexibase

13799962

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)	3.56	9.04	-55.74	1	5	-1	78	358.801	8	↓ MOL2 SDF SMILES Flexibase

13799965

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)	5.09	11.97	-39.79	2	4	1	43	401.958	11	↓ MOL2 SDF SMILES Flexibase

2576752

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)	4.68	-0.14	-11.33	1	3	0	38	329.827	7	↓ MOL2 SDF SMILES Flexibase

14564126

Analogs

14564127

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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)	4.25	11.13	-14.42	1	4	0	55	357.837	8	↓ MOL2 SDF SMILES Flexibase

14564127

Analogs

14564126

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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)	4.25	11.14	-14.45	1	4	0	55	357.837	8	↓ MOL2 SDF SMILES Flexibase

14564129

Analogs

14564131

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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)	3.63	10.07	-15.36	1	5	0	65	353.418	9	↓ MOL2 SDF SMILES Flexibase

14564131

Analogs

14564129

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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)	3.63	10.08	-15.34	1	5	0	65	353.418	9	↓ MOL2 SDF SMILES Flexibase

14564309

Analogs

14564311
16467842

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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)	3.86	10.02	-13.54	1	5	0	65	353.418	9	↓ MOL2 SDF SMILES Flexibase

14564311

Analogs

16467842
14564309

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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)	3.86	10.02	-13.57	1	5	0	65	353.418	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36867
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 = 36867 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36867&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": "36867"        

    });
</script>

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