ZINC 12

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)	1.29	5.8	-26.27	3	3	1	45	160.2	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	5.32	-10.32	2	3	0	44	159.192	0	↓ MOL2 SDF SMILES Flexibase

95921982

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Chemstep
- 10951
Chembo Pharma
- KB-154980

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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)	1.96	6.97	-25.38	2	3	1	31	174.227	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	6.49	-10.88	1	3	0	30	173.219	0	↓ MOL2 SDF SMILES Flexibase

95921981

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Chemstep
- 10950
Chembo Pharma
- KB-154982

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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)	2.19	6.82	-28.05	2	3	1	31	194.645	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.35	-9.15	1	3	0	30	193.637	0	↓ MOL2 SDF SMILES Flexibase

95921980

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Chemstep
- 10949
Chembo Pharma
- KB-154984

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.43	7.73	-25.45	2	3	1	31	188.254	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.26	-10.6	1	3	0	30	187.246	1	↓ MOL2 SDF SMILES Flexibase

95921979

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Chemstep
- 10948
Chembo Pharma
- KB-154981

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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)	1.94	6.95	-25.18	2	3	1	31	174.227	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	6.47	-10.87	1	3	0	30	173.219	0	↓ MOL2 SDF SMILES Flexibase

95921978

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Chemstep
- 10946

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)	2.26	6.16	-90.31	3	3	2	44	197.241	0	↓ MOL2 SDF SMILES Flexibase

95921977

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Chemstep
- 10935

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)	1.29	1.75	-12.86	1	4	0	47	192.218	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.29	2.51	-59.56	0	4	-1	50	191.21	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.29	3.2	-33.92	1	4	0	51	192.218	2	↓ MOL2 SDF SMILES Flexibase

95921976

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Chemstep
- 10929

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)	1.29	4.98	-8.27	2	3	0	44	175.235	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	5.45	-28.22	3	3	1	45	176.243	1	↓ MOL2 SDF SMILES Flexibase

95921975

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Chemstep
- 10927

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)	1.43	5.38	-8.46	2	3	0	44	175.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.85	-30.06	3	3	1	45	176.243	2	↓ MOL2 SDF SMILES Flexibase

95921974

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Chemstep
- 10923

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)	2.12	4.32	-8.26	3	3	0	55	175.235	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.12	4.29	-8.88	3	3	0	55	175.235	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	4.8	-32.35	4	3	1	56	176.243	2	↓ MOL2 SDF SMILES Flexibase

95921973

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Chemstep
- 10922

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)	2.68	5.1	-8.18	3	3	0	55	189.262	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.07	-8.71	3	3	0	55	189.262	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	5.58	-32.49	4	3	1	56	190.27	3	↓ MOL2 SDF SMILES Flexibase

95921972

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Chemstep
- 10920

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)	1.67	5.72	-8.22	2	3	0	44	189.262	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	6.19	-29.66	3	3	1	45	190.27	2	↓ MOL2 SDF SMILES Flexibase

95921971

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Chemstep
- 10917

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)	DL
Ref Reference (pH 7)	0.86	2.66	-8.62	3	3	0	55	147.181	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	2.64	-9.53	3	3	0	55	147.181	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.86	3.14	-32.34	4	3	1	56	148.189	↓ MOL2 SDF SMILES Flexibase

95921970

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Chemstep
- 10916

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)	1.32	3.43	-8.32	3	3	0	55	161.208	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.32	3.41	-9.13	3	3	0	55	161.208	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	3.91	-32.18	4	3	1	56	162.216	1	↓ MOL2 SDF SMILES Flexibase

95921969

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Chemstep
- 10915

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)	2.27	4.99	-8.18	3	3	0	55	189.262	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	5.47	-32.57	4	3	1	56	190.27	3	↓ MOL2 SDF SMILES Flexibase

95921968

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Chemstep
- 10914

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)	2.10	4.58	-7.11	1	3	0	38	196.637	1	↓ MOL2 SDF SMILES Flexibase

95921967

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Chemstep
- 10914

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)	2.10	4.76	-9.78	1	3	0	38	196.637	1	↓ MOL2 SDF SMILES Flexibase

95921966

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Chemstep
- 10910
Chembo Pharma
- KB-192338

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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)	2.02	4.24	-11.84	1	4	0	42	187.202	1	↓ MOL2 SDF SMILES Flexibase

95921965

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Chemstep
- 10908

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)	1.36	7.87	-12.33	0	3	0	42	185.23	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	8.35	-42.16	1	3	1	43	186.238	2	↓ MOL2 SDF SMILES Flexibase

95921964

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Chemstep
- 10907

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)	1.36	7.54	-12.23	0	3	0	42	185.23	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.36	8.02	-41.94	1	3	1	43	186.238	2	↓ MOL2 SDF SMILES Flexibase

95921963

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Chemstep
- 10904
Chembo Pharma
- KB-182482

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)	1.54	4.83	-9.08	0	3	0	30	171.203	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.26	-26.7	1	3	1	31	172.211	0	↓ MOL2 SDF SMILES Flexibase

95921962

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Chemstep
- 10902
Chembo Pharma
- KB-155036

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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)	1.43	5.64	-16.47	1	3	0	30	189.243	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.43	6.07	-46.36	2	3	1	31	190.251	0	↓ MOL2 SDF SMILES Flexibase

95921961

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Chemstep
- 10901
Chembo Pharma
- KB-182481

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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)	1.75	4.76	-7.11	0	3	0	30	191.621	0	↓ MOL2 SDF SMILES Flexibase

95921960

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Chemstep
- 10900

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)	1.33	4.44	-9.72	2	3	0	44	161.208	0	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	4.93	-30.19	3	3	1	45	162.216	0	↓ MOL2 SDF SMILES Flexibase

95921959

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Chemstep
- 10899

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)	2.45	6.11	-6.74	0	2	0	18	198.628	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.55	-27.08	1	2	1	19	199.636	1	↓ MOL2 SDF SMILES Flexibase

95921958

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Chemstep
- 10899

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)	2.45	6.1	-6.73	0	2	0	18	198.628	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.53	-27.08	1	2	1	19	199.636	1	↓ MOL2 SDF SMILES Flexibase

95921957

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Chemstep
- 10898

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)	2.14	5.78	-9.55	0	2	0	18	182.173	1	↓ MOL2 SDF SMILES Flexibase

95921956

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Chemstep
- 10896
Chembo Pharma
- KB-154677

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)	1.17	2.86	-9.56	3	5	0	81	191.19	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.17	3.35	-39.73	4	5	1	82	192.198	2	↓ MOL2 SDF SMILES Flexibase

95921955

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Chemstep
- 10892

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)	2.53	7.9	-15.5	0	3	0	42	197.241	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.53	8.38	-37.93	1	3	1	43	198.249	1	↓ MOL2 SDF SMILES Flexibase

95921954

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Chemstep
- 10890

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)	2.33	6.64	-9.41	0	2	0	18	172.231	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	7.08	-23.09	1	2	1	19	173.239	1	↓ MOL2 SDF SMILES Flexibase

95921953

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Chemstep
- 10889

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)	1.87	7.16	-8.04	0	2	0	18	190.271	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.87	7.63	-34.77	1	2	1	19	191.279	1	↓ MOL2 SDF SMILES Flexibase

95921952

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Chemstep
- 10877

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)	2.95	7.69	-7.76	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	8.17	-28.37	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

33947885

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Chemstep
- 10875

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)	3.17	8.73	-8.1	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.17	9.22	-30.31	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = chemstep
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'chemstep' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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