ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

11536133

Analogs

12437407
2687037

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.83	-4.07	-14.26	2	7	0	101	503.624	7	↓ MOL2 SDF SMILES Flexibase

17993474

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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	2.78	-33.78	3	6	1	86	311.317	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.26	4.23	-32.58	3	6	1	86	311.317	3	↓ MOL2 SDF SMILES Flexibase

36124373

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9690	0.26	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9690	0.26	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	9690	0.26	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	3700	0.28	Binding ≤ 10μM
Z104296-1-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other	Other	2500	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104296	Z104296	Cyclin-dependent Kinase 1/cyclin B1	2500	0.29	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	9690	0.26	Binding ≤ 10μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	3700	0.28	Binding ≤ 10μM
CCNE1_HUMAN	P24864	G1/S-specific Cyclin E1, Human	9690	0.26	Binding ≤ 10μM
CCNE2_HUMAN	O96020	G1/S-specific Cyclin E2, Human	9690	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.55	2.6	-86.71	5	7	2	101	376.453	1	↓ MOL2 SDF SMILES Flexibase

36124376

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CCNE1-1-E	G1/S-specific Cyclin E1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9690	0.26	Binding ≤ 10μM
CCNE2-1-E	G1/S-specific Cyclin E2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9690	0.26	Binding ≤ 10μM
CDK2-1-E	Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	9690	0.26	Binding ≤ 10μM
Z104295-1-O	Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other	Other	3700	0.28	Binding ≤ 10μM
Z104296-1-O	Cyclin-dependent Kinase 1/cyclin B1 (cluster #1 Of 2), Other	Other	2500	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104296	Z104296	Cyclin-dependent Kinase 1/cyclin B1	2500	0.29	Binding ≤ 10μM
CDK2_HUMAN	P24941	Cyclin-dependent Kinase 2, Human	9690	0.26	Binding ≤ 10μM
Z104295	Z104295	Cyclin-dependent Kinase 4/cyclin D1	3700	0.28	Binding ≤ 10μM
CCNE1_HUMAN	P24864	G1/S-specific Cyclin E1, Human	9690	0.26	Binding ≤ 10μM
CCNE2_HUMAN	O96020	G1/S-specific Cyclin E2, Human	9690	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.55	1.6	-81.22	5	7	2	101	376.453	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.48	-55.41	4	7	1	99	375.445	2	↓ MOL2 SDF SMILES Flexibase

20237179

Analogs

9969169

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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)	5.12	8.64	-18.39	3	8	0	110	508.578	5	↓ MOL2 SDF SMILES Flexibase

20237182

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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)	5.10	8.62	-22.29	3	8	0	110	508.578	5	↓ MOL2 SDF SMILES Flexibase

20237187

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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)	5.25	9.3	-17.8	3	7	0	101	496.542	4	↓ MOL2 SDF SMILES Flexibase

20237190

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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)	5.56	9.9	-16.76	3	7	0	101	492.579	4	↓ MOL2 SDF SMILES Flexibase

20237194

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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)	5.67	12.02	-15.52	1	8	0	100	520.589	5	↓ MOL2 SDF SMILES Flexibase

20237197

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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)	5.92	11.53	-14.48	1	8	0	86	525.605	6	↓ MOL2 SDF SMILES Flexibase

20237200

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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)	5.76	9.75	-17.57	3	7	0	101	512.997	4	↓ MOL2 SDF SMILES Flexibase

20237203

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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)	5.95	11.05	-16.5	1	8	0	86	525.605	6	↓ MOL2 SDF SMILES Flexibase

20237206

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.00	10.94	-14.34	1	8	0	86	525.605	6	↓ MOL2 SDF SMILES Flexibase

20237211

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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)	5.97	10.94	-15.56	1	8	0	86	525.605	6	↓ MOL2 SDF SMILES Flexibase

20237214

Analogs

4030361
4030364

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.02	12.81	-13.27	1	6	0	82	460.537	3	↓ MOL2 SDF SMILES Flexibase

20237217

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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)	5.94	11.66	-14.18	1	7	0	76	495.579	5	↓ MOL2 SDF SMILES Flexibase

20237220

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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)	5.94	11.64	-14.3	1	7	0	76	495.579	5	↓ MOL2 SDF SMILES Flexibase

20237224

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.20	12.33	-17.16	1	7	0	84	507.59	5	↓ MOL2 SDF SMILES Flexibase

20237227

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.10	11.69	-13.06	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237230

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.19	12.86	-15.2	1	6	0	75	477.564	4	↓ MOL2 SDF SMILES Flexibase

20237233

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.16	12.9	-13.81	1	6	0	82	478.527	3	↓ MOL2 SDF SMILES Flexibase

20237236

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.08	11.72	-14.77	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237239

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.08	11.69	-13.99	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237242

Analogs

9524459

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.17	12.93	-18.14	1	6	0	75	477.564	4	↓ MOL2 SDF SMILES Flexibase

20237245

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.31	11.21	-17.36	1	7	0	76	495.579	5	↓ MOL2 SDF SMILES Flexibase

20237249

Analogs

9969169

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.36	11.15	-14.45	1	7	0	76	495.579	5	↓ MOL2 SDF SMILES Flexibase

20237252

Analogs

9524461

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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)	6.46	13.1	-13.24	1	7	0	84	493.563	5	↓ MOL2 SDF SMILES Flexibase

20237255

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.33	11.1	-16.64	1	7	0	76	495.579	5	↓ MOL2 SDF SMILES Flexibase

20237258

Analogs

4030370
4030373

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.30	11.82	-14.93	1	6	0	67	465.553	4	↓ MOL2 SDF SMILES Flexibase

20237261

Analogs

9524463

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.35	11.74	-12.39	1	6	0	67	465.553	4	↓ MOL2 SDF SMILES Flexibase

20237264

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.34	10.44	-17.75	1	8	0	86	525.605	6	↓ MOL2 SDF SMILES Flexibase

20237267

Analogs

4030361
4030364

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.47	13.48	-13.32	1	6	0	82	474.564	3	↓ MOL2 SDF SMILES Flexibase

20237270

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.39	12.33	-14.01	1	7	0	76	509.606	5	↓ MOL2 SDF SMILES Flexibase

20237273

Analogs

4030361
4030364

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.29	12.42	-12.39	1	5	0	58	435.527	3	↓ MOL2 SDF SMILES Flexibase

20237276

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.35	13.01	-14.19	1	6	0	75	495.554	4	↓ MOL2 SDF SMILES Flexibase

20237279

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.33	11.06	-15	1	7	0	76	495.579	5	↓ MOL2 SDF SMILES Flexibase

20237282

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.33	13.01	-16.16	1	6	0	75	495.554	4	↓ MOL2 SDF SMILES Flexibase

20237285

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.31	13	-18.2	1	6	0	75	495.554	4	↓ MOL2 SDF SMILES Flexibase

20237288

Analogs

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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)	6.63	13.17	-12.29	1	7	0	84	511.553	5	↓ MOL2 SDF SMILES Flexibase

20237291

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.50	11.16	-13.23	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237294

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.39	13.22	-13.02	1	8	0	104	498.514	4	↓ MOL2 SDF SMILES Flexibase

20237297

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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)	6.60	13.17	-14.09	1	7	0	84	511.553	5	↓ MOL2 SDF SMILES Flexibase

20237300

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.47	11.17	-16.8	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237303

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.47	11.18	-15.18	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237306

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.44	11.89	-15.19	1	6	0	67	483.543	4	↓ MOL2 SDF SMILES Flexibase

20237309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.44	11.9	-14.18	1	6	0	67	483.543	4	↓ MOL2 SDF SMILES Flexibase

20237312

Analogs

4030364

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.46	12.52	-10.63	1	5	0	58	453.517	3	↓ MOL2 SDF SMILES Flexibase

20237315

Analogs

4030364
4030372

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.46	12.5	-10.77	1	5	0	58	453.517	3	↓ MOL2 SDF SMILES Flexibase

20237318

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.50	11.13	-13.47	1	7	0	76	513.569	5	↓ MOL2 SDF SMILES Flexibase

20237321

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.46	11.81	-13.94	1	6	0	67	483.543	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40683
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 = 40683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40683&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": "40683"        

    });
</script>

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