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ZINC Item

Suppliers, Protomers, & Similar Substances

46130028

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	7.34	-16.59	1	7	0	86	322.324	5	↓ MOL2 SDF SMILES Flexibase

36638936

Analogs

36639042
46913987
36638931

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	3.75	9.47	-11	0	5	0	57	293.326	4	↓ MOL2 SDF SMILES Flexibase

36638937

Analogs

36639042
36638931

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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	10.21	-10.71	0	5	0	57	307.353	4	↓ MOL2 SDF SMILES Flexibase

36638938

Analogs

36639042
46913987
36638931

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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)	4.43	9.98	-9.28	0	5	0	57	327.771	4	↓ MOL2 SDF SMILES Flexibase

36638939

Analogs

36639042
46913987
36638931

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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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)	4.15	10.12	-11.15	0	5	0	57	307.353	4	↓ MOL2 SDF SMILES Flexibase

36638940

Analogs

36639042
46913987
36638931

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	10.14	-11.04	0	5	0	57	307.353	4	↓ MOL2 SDF SMILES Flexibase

36638946

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	3.57	9.48	-10.7	0	5	0	57	293.326	4	↓ MOL2 SDF SMILES Flexibase

36638947

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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)	4.01	10.15	-10.49	0	5	0	57	307.353	4	↓ MOL2 SDF SMILES Flexibase

36638948

Analogs

36639042

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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)	4.24	9.99	-8.91	0	5	0	57	327.771	4	↓ MOL2 SDF SMILES Flexibase

36638949

Analogs

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Popular Name: o-tolyl o-tolyl

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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)	3.97	10.13	-10.82	0	5	0	57	307.353	4	↓ MOL2 SDF SMILES Flexibase

36638950

Analogs

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Popular Name: m-tolyl m-tolyl

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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)	3.99	10.15	-10.68	0	5	0	57	307.353	4	↓ MOL2 SDF SMILES Flexibase

36638954

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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	8.8	-11.08	0	5	0	57	279.299	4	↓ MOL2 SDF SMILES Flexibase

36638955

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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)	3.57	9.54	-10.82	0	5	0	57	293.326	4	↓ MOL2 SDF SMILES Flexibase

36638956

Analogs

36639042

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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)	3.80	9.31	-9.34	0	5	0	57	313.744	4	↓ MOL2 SDF SMILES Flexibase

36638957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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Activity (Go SEA)

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)	3.52	9.5	-11.08	0	5	0	57	293.326	4	↓ MOL2 SDF SMILES Flexibase

36638958

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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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	9.54	-11.07	0	5	0	57	293.326	4	↓ MOL2 SDF SMILES Flexibase

36638964

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	4.03	10.24	-10.35	0	5	0	57	307.353	5	↓ MOL2 SDF SMILES Flexibase

36638965

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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)	4.48	10.92	-10.19	0	5	0	57	321.38	5	↓ MOL2 SDF SMILES Flexibase

36638966

Analogs

36639042

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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)	4.71	10.75	-8.63	0	5	0	57	341.798	5	↓ MOL2 SDF SMILES Flexibase

36638967

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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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)	4.43	10.9	-10.57	0	5	0	57	321.38	5	↓ MOL2 SDF SMILES Flexibase

36638968

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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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	10.92	-10.41	0	5	0	57	321.38	5	↓ MOL2 SDF SMILES Flexibase

36638974

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	4.98	11.8	-10.31	0	5	0	57	335.407	7	↓ MOL2 SDF SMILES Flexibase

36638975

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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	12.48	-10.14	0	5	0	57	349.434	7	↓ MOL2 SDF SMILES Flexibase

36638976

Analogs

36639042

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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)	5.66	12.31	-8.56	0	5	0	57	369.852	7	↓ MOL2 SDF SMILES Flexibase

36638977

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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Activity (Go SEA)

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	12.46	-10.49	0	5	0	57	349.434	7	↓ MOL2 SDF SMILES Flexibase

36638978

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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Activity (Go SEA)

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	12.48	-10.28	0	5	0	57	349.434	7	↓ MOL2 SDF SMILES Flexibase

36638984

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.63	10.73	-10.19	0	5	0	57	321.38	5	↓ MOL2 SDF SMILES Flexibase

36638985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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Activity (Go SEA)

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)	5.08	11.47	-9.82	0	5	0	57	335.407	5	↓ MOL2 SDF SMILES Flexibase

36638986

Analogs

36639042

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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	11.23	-8.42	0	5	0	57	355.825	5	↓ MOL2 SDF SMILES Flexibase

36638987

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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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)	5.03	11.42	-10.17	0	5	0	57	335.407	5	↓ MOL2 SDF SMILES Flexibase

36638988

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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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	11.47	-10.19	0	5	0	57	335.407	5	↓ MOL2 SDF SMILES Flexibase

36638994

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	8.85	-10.67	0	6	0	66	323.352	5	↓ MOL2 SDF SMILES Flexibase

36638995

Analogs

36639042

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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)	3.85	8.61	-9.27	0	6	0	66	343.77	5	↓ MOL2 SDF SMILES Flexibase

36638996

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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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	8.8	-11.01	0	6	0	66	323.352	5	↓ MOL2 SDF SMILES Flexibase

36638997

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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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)	3.60	8.84	-10.95	0	6	0	66	323.352	5	↓ MOL2 SDF SMILES Flexibase

36639003

Analogs

36639042

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	3.55	9.03	-10.68	0	6	0	66	323.352	6	↓ MOL2 SDF SMILES Flexibase

36639004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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	9.7	-10.49	0	6	0	66	337.379	6	↓ MOL2 SDF SMILES Flexibase

36639005

Analogs

36639042

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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)	4.23	9.54	-8.98	0	6	0	66	357.797	6	↓ MOL2 SDF SMILES Flexibase

36639006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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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)	3.95	9.68	-10.84	0	6	0	66	337.379	6	↓ MOL2 SDF SMILES Flexibase

36639007

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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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)	3.98	9.7	-10.65	0	6	0	66	337.379	6	↓ MOL2 SDF SMILES Flexibase

36639013

Analogs

4943147

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	3.71	9.22	-14.15	0	6	0	66	323.352	6	↓ MOL2 SDF SMILES Flexibase

36639014

Analogs

45900551
45900554
16846289
4943147

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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	9.9	-13.95	0	6	0	66	337.379	6	↓ MOL2 SDF SMILES Flexibase

36639015

Analogs

36639042
40478879
45900551
45900557
46914266

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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)	4.39	9.73	-12.17	0	6	0	66	357.797	6	↓ MOL2 SDF SMILES Flexibase

36639016

Analogs

45900551
45900554
45900557
16846289
16845710

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Popular Name: o-tolyl o-tolyl

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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)	4.11	9.89	-14.3	0	6	0	66	337.379	6	↓ MOL2 SDF SMILES Flexibase

36639017

Analogs

45900551
45900554
45900557
16846289
4943147

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

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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	9.9	-14.15	0	6	0	66	337.379	6	↓ MOL2 SDF SMILES Flexibase

36639023

Analogs

36639042
36639018

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	3.98	9.31	-11.69	0	5	0	57	313.744	4	↓ MOL2 SDF SMILES Flexibase

36639024

Analogs

36639042
46914163

Draw Identity 99% 90% 80% 70%

Popular Name: p-tolyl p-tolyl

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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)	4.43	10.06	-9.38	0	5	0	57	327.771	4	↓ MOL2 SDF SMILES Flexibase

36639025

Analogs

36639042
36639018

Draw Identity 99% 90% 80% 70%

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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)	4.66	9.82	-10.01	0	5	0	57	348.189	4	↓ MOL2 SDF SMILES Flexibase

36639026

Analogs

46914163

Draw Identity 99% 90% 80% 70%

Popular Name: o-tolyl o-tolyl

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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)	4.38	10.02	-11.66	0	5	0	57	327.771	4	↓ MOL2 SDF SMILES Flexibase

36639027

Analogs

36639042
46914163

Draw Identity 99% 90% 80% 70%

Popular Name: m-tolyl m-tolyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.41	10.06	-11.52	0	5	0	57	327.771	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 18205
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 = 18205 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=18205&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": "18205"        

    });
</script>

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