ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

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34560752

Analogs

45286696
45484805
33505257

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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)	6.40	14.75	-16.28	0	6	0	79	486.649	5	↓ MOL2 SDF SMILES Flexibase

53298312

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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	6.85	-13.58	1	7	0	99	374.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.39	-51.44	0	7	-1	102	373.381	4	↓ MOL2 SDF SMILES Flexibase

53298313

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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	7.12	-13.02	1	7	0	99	374.389	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.66	-50.23	0	7	-1	102	373.381	4	↓ MOL2 SDF SMILES Flexibase

53312784

Analogs

4098165

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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	10.49	-8.63	0	6	0	71	374.433	5	↓ MOL2 SDF SMILES Flexibase

53312787

Analogs

4098165

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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	9.32	-10.54	0	6	0	71	374.433	5	↓ MOL2 SDF SMILES Flexibase

53312790

Analogs

4098165

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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	10.61	-8.28	0	6	0	71	374.433	5	↓ MOL2 SDF SMILES Flexibase

53312958

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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)	1.79	17.44	-34.81	0	10	0	139	620.695	8	↓ MOL2 SDF SMILES Flexibase

53312961

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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)	1.79	17.35	-37.38	0	10	0	139	620.695	8	↓ MOL2 SDF SMILES Flexibase

53312965

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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)	1.79	17.58	-33.99	0	10	0	139	620.695	8	↓ MOL2 SDF SMILES Flexibase

53312968

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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)	1.79	17.7	-33.34	0	10	0	139	620.695	8	↓ MOL2 SDF SMILES Flexibase

53313790

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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)	0.49	9.67	-15.87	1	7	0	107	494.584	0	↓ MOL2 SDF SMILES Flexibase

53313792

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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)	0.49	9.64	-15.79	1	7	0	107	494.584	0	↓ MOL2 SDF SMILES Flexibase

53313794

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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)	0.49	10.59	-16.96	1	7	0	107	494.584	0	↓ MOL2 SDF SMILES Flexibase

53313796

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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)	0.49	10.58	-16.77	1	7	0	107	494.584	0	↓ MOL2 SDF SMILES Flexibase

36532594

Analogs

4492886

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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)	2.09	7.25	-11.58	0	3	0	39	248.322	0	↓ MOL2 SDF SMILES Flexibase

12402557

Analogs

12402558
12402559
12402560
15056082
15056084

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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)	0.39	-0.19	-9.36	2	4	0	67	264.321	0	↓ MOL2 SDF SMILES Flexibase

12402558

Analogs

12402559
12402560
15056082
15056084
15056087

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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)	0.39	-2.42	-11.29	2	4	0	67	264.321	0	↓ MOL2 SDF SMILES Flexibase

12402559

Analogs

12402560
15056082
15056084
15056087
15056089

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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)	0.39	-2.03	-12.63	2	4	0	67	264.321	0	↓ MOL2 SDF SMILES Flexibase

12402560

Analogs

15056082
15056084
15056087
15056089
4098119

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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)	0.39	-2.08	-14.33	2	4	0	67	264.321	0	↓ MOL2 SDF SMILES Flexibase

12402928

Analogs

12402929
1591951
1591953

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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)	0.79	0.23	-13.71	1	4	0	56	220.224	2	↓ MOL2 SDF SMILES Flexibase

12402929

Analogs

12402928
1591951

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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	2.18	-13.47	0	4	0	45	234.251	3	↓ MOL2 SDF SMILES Flexibase

12402952

Analogs

1628265

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.26	1.14	-16.52	1	4	0	64	232.235	2	↓ MOL2 SDF SMILES Flexibase

12402962

Analogs

1646550

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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)	1.08	0.43	-16.93	1	4	0	64	232.235	2	↓ MOL2 SDF SMILES Flexibase

12403037

Analogs

1715295

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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)	0.46	-0.97	-11.26	2	3	0	52	195.243	1	↓ MOL2 SDF SMILES Flexibase

12403064

Analogs

34553088
1747666

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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)	1.90	1.56	-8.08	0	2	0	26	208.644	1	↓ MOL2 SDF SMILES Flexibase

36966118

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)	-0.24	3.98	-21.43	4	9	0	136	389.437	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.24	3.73	-60.3	3	9	-1	138	388.429	6	↓ MOL2 SDF SMILES Flexibase

13405936

Analogs

8649676

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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	8.29	-15.67	0	6	0	63	366.369	3	↓ MOL2 SDF SMILES Flexibase

13408401

Analogs

33704877
33704879

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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)	4.94	14.08	-53.73	0	5	-1	84	481.653	8	↓ MOL2 SDF SMILES Flexibase

13408405

Analogs

33704877
33704879

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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)	4.94	14.12	-50.8	0	5	-1	84	481.653	8	↓ MOL2 SDF SMILES Flexibase

13412551

Analogs

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Popular Name: Curcumanolide A Curcumanolide A

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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)	3.01	8.94	-8.77	0	2	0	26	234.339	1	↓ MOL2 SDF SMILES Flexibase

13413709

Analogs

32139522

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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)	6.04	16.02	-10.76	0	4	0	53	482.705	8	↓ MOL2 SDF SMILES Flexibase

13413712

Analogs

32139522

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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)	6.04	16	-9.24	0	4	0	53	482.705	8	↓ MOL2 SDF SMILES Flexibase

13423806

Analogs

15414611
15414614
3982481

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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)	1.56	6.75	-8.09	0	3	0	39	248.322	0	↓ MOL2 SDF SMILES Flexibase

13423807

Analogs

15414611
15414614
3982481

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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)	1.56	7.87	-16.55	0	3	0	39	248.322	0	↓ MOL2 SDF SMILES Flexibase

13423808

Analogs

15414611
15414614
3982481

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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)	1.56	7.15	-15.29	0	3	0	39	248.322	0	↓ MOL2 SDF SMILES Flexibase

13424752

Analogs

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Popular Name: ANDROGRAPHOLIDE ANDROGRAPHOLIDE

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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)	1.05	1.48	-13.17	3	5	0	87	350.455	3	↓ MOL2 SDF SMILES Flexibase

26143726

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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)	0.22	3.81	-8.73	0	2	0	26	112.128	0	↓ MOL2 SDF SMILES Flexibase

13672581

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	1890	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	1890	0.31	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)	4.33	11.61	-12.95	1	4	0	56	368.558	11	↓ MOL2 SDF SMILES Flexibase

13672583

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	1890	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	1890	0.31	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)	4.33	11.57	-13.2	1	4	0	56	368.558	11	↓ MOL2 SDF SMILES Flexibase

13672585

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA-2-E	Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic	Eukaryotes	5874	0.28	Binding ≤ 10μM
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	2140	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA_HUMAN	P17252	Protein Kinase C Alpha, Human	5874	0.28	Binding ≤ 10μM
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	2140	0.31	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)	4.33	11.51	-12.34	1	4	0	56	368.558	11	↓ MOL2 SDF SMILES Flexibase

13672587

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA-2-E	Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic	Eukaryotes	5874	0.28	Binding ≤ 10μM
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	2140	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA_HUMAN	P17252	Protein Kinase C Alpha, Human	5874	0.28	Binding ≤ 10μM
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	2140	0.31	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)	4.33	11.33	-12.82	1	4	0	56	368.558	11	↓ MOL2 SDF SMILES Flexibase

13672592

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA-2-E	Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic	Eukaryotes	113	0.36	Binding ≤ 10μM
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	606	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA_HUMAN	P17252	Protein Kinase C Alpha, Human	113	0.36	Binding ≤ 1μM
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	20.6	0.40	Binding ≤ 1μM
KPCA_HUMAN	P17252	Protein Kinase C Alpha, Human	113	0.36	Binding ≤ 10μM
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	20.6	0.40	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)	4.75	12.2	-13.94	1	4	0	56	398.609	11	↓ MOL2 SDF SMILES Flexibase

13672594

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA-2-E	Protein Kinase C Alpha (cluster #2 Of 6), Eukaryotic	Eukaryotes	113	0.36	Binding ≤ 10μM
KPCD-2-E	Protein Kinase C Delta (cluster #2 Of 4), Eukaryotic	Eukaryotes	606	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KPCA_HUMAN	P17252	Protein Kinase C Alpha, Human	113	0.36	Binding ≤ 1μM
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	20.6	0.40	Binding ≤ 1μM
KPCA_HUMAN	P17252	Protein Kinase C Alpha, Human	113	0.36	Binding ≤ 10μM
KPCD_HUMAN	Q05655	Protein Kinase C Delta, Human	20.6	0.40	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)	4.75	12.2	-13.8	1	4	0	56	398.609	11	↓ MOL2 SDF SMILES Flexibase

56738490

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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)	1.13	5.78	-69.58	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.39	-18.21	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738491

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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)	1.13	6.03	-56.06	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.44	-17.47	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738493

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	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)	1.13	6.09	-66.48	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.25	-19.2	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738495

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	6	0.38	Binding ≤ 10μM
OPRM-4-E	Mu-type Opioid Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 1μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 1μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 1μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 1μM
OPRD_HUMAN	P41143	Delta Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRD_RAT	P33533	Delta Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRD_MOUSE	P32300	Delta Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRK_HUMAN	P41145	Kappa Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRK_RAT	P34975	Kappa Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRK_MOUSE	P33534	Kappa Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
OPRM_HUMAN	P35372	Mu Opioid Receptor, Human	6	0.38	Binding ≤ 10μM
OPRM_RAT	P33535	Mu Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
OPRM_BOVIN	P79350	Mu Opioid Receptor, Bovin	1.8	0.41	Binding ≤ 10μM
OPRM_MOUSE	P42866	Mu Opioid Receptor, Mouse	12.5	0.37	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	12.5	0.37	Binding ≤ 10μM
SGMR1_MOUSE	O55242	Sigma Opioid Receptor, Mouse	12.5	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)	1.13	6.58	-50.21	3	6	1	80	410.49	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.79	-16.13	2	6	0	79	409.482	2	↓ MOL2 SDF SMILES Flexibase

56738520

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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)	1.17	5.12	-59.43	3	6	1	80	396.463	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.57	-17.68	2	6	0	79	395.455	2	↓ MOL2 SDF SMILES Flexibase

56738524

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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)	1.17	4.88	-68.75	3	6	1	80	396.463	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	3.54	-17.69	2	6	0	79	395.455	2	↓ MOL2 SDF SMILES Flexibase

56738525

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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)	1.17	6.45	-54.66	3	6	1	80	396.463	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.17	4.74	-19.4	2	6	0	79	395.455	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14216
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 = 14216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14216&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": "14216"        

    });
</script>

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