ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

671

Analogs

5141713

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Popular Name: Propizepine Propizepine

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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	0.63	-29.22	2	5	1	55	297.382	3	↓ MOL2 SDF SMILES Flexibase

35371819

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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)	4.69	10.76	-17.6	2	5	0	67	403.869	4	↓ MOL2 SDF SMILES Flexibase

17994720

Analogs

35480608
35480610

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.73	2.19	-8.17	2	5	71	232.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	1.56	-8.14	2	5	71	232.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	3.57	-9.62	2	5	67	232.239	2	↓ MOL2 SDF SMILES Flexibase

21534067

Analogs

35462549
35480608
35480610
35480616
35480618

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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)	3.54	8.9	-25.43	2	7	0	93	433.386	7	↓ MOL2 SDF SMILES Flexibase

21534070

Analogs

35462549
35480608
35480610
35480616
35480618

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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)	3.08	8.93	-31.89	2	7	0	93	411.483	7	↓ MOL2 SDF SMILES Flexibase

21534073

Analogs

35462549
35480608
35480610
35480616
35480618

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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)	2.42	7.31	-26.55	2	8	0	102	409.442	8	↓ MOL2 SDF SMILES Flexibase

53944143

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)	0.76	1.33	-14.01	3	4	0	69	218.256	2	↓ MOL2 SDF SMILES Flexibase

13671786

Analogs

593585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	27	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	194	0.27	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	194	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	12.6	-65.5	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	12.93	-88.32	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671788

Analogs

593585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	60	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	550	0.25	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	550	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	12.58	-63.68	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	12.92	-88.08	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671790

Analogs

593585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	63	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	63	0.29	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	4000	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.08	12.53	-64.64	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.08	12.87	-85.74	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671792

Analogs

593585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	14	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	14	0.31	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1100	0.24	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.45	12.66	-62.29	0	8	-1	102	467.505	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	12.99	-86.53	1	8	0	103	468.513	6	↓ MOL2 SDF SMILES Flexibase

13671794

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	430	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	19	0.33	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	19	0.33	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	12.04	-59.76	0	8	-1	102	445.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	12.36	-78.74	1	8	0	103	446.507	7	↓ MOL2 SDF SMILES Flexibase

13671796

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	35	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	18	0.34	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	18	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.02	11.22	-56.71	0	8	-1	102	496.341	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	11.53	-77.33	1	8	0	103	497.349	6	↓ MOL2 SDF SMILES Flexibase

13671798

Analogs

593585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	370	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	12	0.34	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	12	0.34	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)	3.18	12.08	-56.77	0	8	-1	102	445.499	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.18	12.4	-75.17	1	8	0	103	446.507	7	↓ MOL2 SDF SMILES Flexibase

13671800

Analogs

593585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	6	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	101	0.29	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	101	0.29	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)	3.69	12.89	-55.98	0	8	-1	102	459.526	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	13.2	-75.7	1	8	0	103	460.534	8	↓ MOL2 SDF SMILES Flexibase

13671802

Analogs

593588

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.22	ADME/T ≤ 10μM
CP2CJ-1-E	Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.24	ADME/T ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.21	ADME/T ≤ 10μM
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	150	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.5	0.37	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.5	0.37	Binding ≤ 10μM
CP2CJ_HUMAN	P33261	Cytochrome P450 2C19, Human	2000	0.24	ADME/T ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	6000	0.22	ADME/T ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	10000	0.21	ADME/T ≤ 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)	4.17	11.2	-60.99	0	8	-1	102	449.462	6	↓ MOL2 SDF SMILES Flexibase

13671803

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	300	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.9	0.36	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.9	0.36	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	9.78	-59.81	0	9	-1	111	461.498	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.06	10.47	-76.66	1	9	0	113	462.506	7	↓ MOL2 SDF SMILES Flexibase

13671805

Analogs

593587
602137

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	8	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.6	0.37	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.6	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	11.67	-60.13	0	8	-1	102	465.917	6	↓ MOL2 SDF SMILES Flexibase

13671807

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547-1-V	Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral	Viruses	33	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.3	0.38	Binding ≤ 1μM
Q72547_9HIV1	Q72547	Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1	1.3	0.38	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)	3.72	11.86	-60.91	0	8	-1	102	445.499	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	12.17	-78.39	1	8	0	103	446.507	6	↓ MOL2 SDF SMILES Flexibase

59818599

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.09	0.63	-19.12	2	4	0	69	173.175	0	↓ MOL2 SDF SMILES Flexibase

66066132

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	11.67	-85.76	4	9	2	94	447.543	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	8.82	-11.76	2	9	0	91	445.527	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	11.18	-48.94	3	9	1	93	446.535	4	↓ MOL2 SDF SMILES Flexibase

66066276

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACK1-1-E	Tyrosine Kinase Non-receptor Protein 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	440	0.26	Binding ≤ 10μM
DCLK1-1-E	Serine/threonine-protein Kinase DCLK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.37	Binding ≤ 10μM
DCLK2-1-E	Serine/threonine-protein Kinase DCLK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.33	Binding ≤ 10μM
GAK-1-E	Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	0.26	Binding ≤ 10μM
MK07-1-E	Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	190	0.28	Binding ≤ 10μM
TNK1-1-E	Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	29	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK07_HUMAN	Q13164	Mitogen-activated Protein Kinase 7, Human	190	0.28	Binding ≤ 1μM
TNK1_HUMAN	Q13470	Non-receptor Tyrosine-protein Kinase TNK1, Human	29	0.31	Binding ≤ 1μM
DCLK1_HUMAN	O15075	Serine/threonine-protein Kinase DCLK1, Human	1.2	0.37	Binding ≤ 1μM
DCLK2_HUMAN	Q8N568	Serine/threonine-protein Kinase DCLK2, Human	10	0.33	Binding ≤ 1μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	450	0.26	Binding ≤ 1μM
ACK1_HUMAN	Q07912	Tyrosine Kinase Non-receptor Protein 2, Human	440	0.26	Binding ≤ 1μM
MK07_HUMAN	Q13164	Mitogen-activated Protein Kinase 7, Human	190	0.28	Binding ≤ 10μM
TNK1_HUMAN	Q13470	Non-receptor Tyrosine-protein Kinase TNK1, Human	29	0.31	Binding ≤ 10μM
DCLK1_HUMAN	O15075	Serine/threonine-protein Kinase DCLK1, Human	1.2	0.37	Binding ≤ 10μM
DCLK2_HUMAN	Q8N568	Serine/threonine-protein Kinase DCLK2, Human	10	0.33	Binding ≤ 10μM
GAK_HUMAN	O14976	Serine/threonine-protein Kinase GAK, Human	450	0.26	Binding ≤ 10μM
ACK1_HUMAN	Q07912	Tyrosine Kinase Non-receptor Protein 2, Human	440	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)	3.64	13.3	-85.75	3	9	2	83	461.57	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	10.44	-12.09	1	9	0	80	459.554	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	12.8	-49.47	2	9	1	82	460.562	4	↓ MOL2 SDF SMILES Flexibase

66066277

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK07-1-E	Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	240	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK07_HUMAN	Q13164	Mitogen-activated Protein Kinase 7, Human	240	0.27	Binding ≤ 1μM
MK07_HUMAN	Q13164	Mitogen-activated Protein Kinase 7, Human	240	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	10.2	-38.66	3	9	1	99	461.546	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	9.75	-13.71	2	9	0	97	460.538	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	10.73	-92.69	4	9	2	100	462.554	4	↓ MOL2 SDF SMILES Flexibase

66066278

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MK07-1-E	Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	260	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK07_HUMAN	Q13164	Mitogen-activated Protein Kinase 7, Human	260	0.28	Binding ≤ 1μM
MK07_HUMAN	Q13164	Mitogen-activated Protein Kinase 7, Human	260	0.28	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)	3.59	11.12	-38.73	2	9	1	88	447.519	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	10.66	-12.78	1	9	0	86	446.511	4	↓ MOL2 SDF SMILES Flexibase

49421577

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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)	5.47	11.96	-17.75	2	5	0	67	431.561	4	↓ MOL2 SDF SMILES Flexibase

49421578

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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)	5.47	11.73	-18.46	2	5	0	67	431.561	4	↓ MOL2 SDF SMILES Flexibase

49421579

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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)	5.05	11.44	-19.74	2	5	0	67	449.601	5	↓ MOL2 SDF SMILES Flexibase

49421580

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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)	5.41	11.13	-14.77	2	5	0	67	455.942	4	↓ MOL2 SDF SMILES Flexibase

49421581

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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	8.29	-17.24	2	5	0	67	369.49	5	↓ MOL2 SDF SMILES Flexibase

49421582

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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)	5.41	10.99	-18.46	2	5	0	67	455.942	4	↓ MOL2 SDF SMILES Flexibase

49421583

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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)	4.58	12.79	-18.64	1	5	0	58	443.572	3	↓ MOL2 SDF SMILES Flexibase

49421584

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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)	3.51	7.97	-23.79	2	7	0	101	481.599	5	↓ MOL2 SDF SMILES Flexibase

49421585

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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)	4.90	10.56	-16.61	2	5	0	67	439.487	4	↓ MOL2 SDF SMILES Flexibase

49421586

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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)	4.79	11.81	-18.19	2	5	0	67	443.572	4	↓ MOL2 SDF SMILES Flexibase

49421587

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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)	4.79	11.75	-20.17	2	5	0	67	443.572	4	↓ MOL2 SDF SMILES Flexibase

49421588

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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)	5.43	11.75	-12.02	1	3	0	38	360.482	3	↓ MOL2 SDF SMILES Flexibase

49421589

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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)	5.60	11.8	-11.17	1	3	0	38	378.472	3	↓ MOL2 SDF SMILES Flexibase

49421590

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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)	5.57	11.8	-10.06	1	3	0	38	378.472	3	↓ MOL2 SDF SMILES Flexibase

49421591

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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)	6.09	12.27	-12.76	1	3	0	38	394.927	3	↓ MOL2 SDF SMILES Flexibase

49421592

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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)	5.54	10.56	-13.73	2	5	0	67	506.784	4	↓ MOL2 SDF SMILES Flexibase

49421593

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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)	5.06	11.64	-13.54	1	3	0	38	332.447	2	↓ MOL2 SDF SMILES Flexibase

49421594

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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)	5.26	11.41	-12.79	1	3	0	38	352.865	2	↓ MOL2 SDF SMILES Flexibase

49421595

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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)	5.31	11.51	-11.87	1	3	0	38	352.865	2	↓ MOL2 SDF SMILES Flexibase

49421596

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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)	4.67	10.29	-16.5	1	4	0	47	348.446	3	↓ MOL2 SDF SMILES Flexibase

49421597

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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)	5.38	11.42	-11.83	1	3	0	38	370.855	2	↓ MOL2 SDF SMILES Flexibase

49421598

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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)	4.62	10.38	-14.33	1	3	0	38	369.262	2	↓ MOL2 SDF SMILES Flexibase

49421599

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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)	1.91	5.97	-25.59	2	7	0	101	411.483	4	↓ MOL2 SDF SMILES Flexibase

49421600

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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)	3.56	10	-25.48	2	7	0	93	405.454	6	↓ MOL2 SDF SMILES Flexibase

49421601

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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)	3.58	9.41	-19.32	2	5	0	67	365.408	3	↓ MOL2 SDF SMILES Flexibase

49421602

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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)	3.19	9.81	-22.12	2	5	0	67	373.456	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 444
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 = 444 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=444&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": "444"        

    });
</script>

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