Protein profile

PA1996

peptidyl-prolyl cis-trans isomerase C1

Genome: NC_002516.2

Gene: PA1996 ppiC1 Structure source: AlphaFold UniProt Q9I2B3

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Amino acids 92

Annotations 3

Features 11

PDB binders 41

Overview

Basic information about this protein and its source genome.

Accession: PA1996
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1996 ppiC1
Status: annotated
Amino acids: 92
Structure source: AlphaFold

5.2.1.8

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.366
Human E-value: 2.44e-09
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).

Sequence Features

Domain/signature hits from InterPro and related databases.

11 records

Show feature table

Start	End	DB	Term	Name
4	88	SUPERFAMILY	SSF54534	FKBP-like
4	90	PANTHER	PTHR43629	PEPTIDYL-PROLYL CIS-TRANS ISOMERASE
3	23	Coils	Coil	Coil
30	50	ProSitePatterns	PS01096	PpiC-type peptidyl-prolyl cis-trans isomerase signature.
30	50	InterPro	IPR023058	Peptidyl-prolyl cis-trans isomerase, PpiC-type, conserved site
3	91	Gene3D	G3DSA:3.10.50.40	-
3	91	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
12	88	Pfam	PF00639	PPIC-type PPIASE domain
12	88	InterPro	IPR000297	Peptidyl-prolyl cis-trans isomerase, PpiC-type
1	90	ProSiteProfiles	PS50198	PpiC-type peptidyl-prolyl cis-trans isomerase family profile.
1	90	InterPro	IPR000297	Peptidyl-prolyl cis-trans isomerase, PpiC-type

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

No pockets are loaded yet for the displayed AlphaFold model PA1996 structure. Run experimental pocket backfill to show FPocket/P2Rank overlays on this structure.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1996	AlphaFold	—	—	full sequence	—	Viewing

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

129 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
12P	2XP3	Q13526	546.7 Da LogP -0.85 TPSA 142.0	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
15P	4U84	Q13526	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
16P	2Q5A	Q13526	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
1PG	1PIN	Q13526	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
2NV	6VJ6	Q81CB1	279.4 Da LogP 0.44 TPSA 72.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOC[C@@H](C)N`
39X	4TYO	Q13526	377.4 Da LogP 3.28 TPSA 95.1	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3[nH]c4cc(ccc4n3)…`
3T5	3TC5	Q13526	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]…`
3TB	3TDB	Q13526	567.6 Da LogP -0.89 TPSA 256.0	2 viol.	✓ Clean	`[H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@@H]\1CCC…`
4BL	3KAB	Q13526	175.2 Da LogP 2.17 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1ccc2cc([nH]c2c1)C(=O)O`
4BX	3KAC	Q13526	190.2 Da LogP 1.58 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)CCC(=O)O`
4BY	3KCE	Q13526	175.2 Da LogP 2.17 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)cc([nH]2)C(=O)O`
4C0	3KAD	Q13526	337.4 Da LogP 2.31 TPSA 95.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CCC(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O`
4D7	3KAG	Q13526	313.3 Da LogP 1.89 TPSA 108.2	✓ Ro5	✓ Clean	`Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O`
4D9	3KAF	Q13526	365.4 Da LogP 3.20 TPSA 95.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc(s2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)…`
4DH	3KAH	Q13526	389.4 Da LogP 2.39 TPSA 112.9	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3[nH]c4ccccc4…`
4F8	2XP7	Q13526	232.2 Da LogP 1.47 TPSA 103.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]c(c(n2)C(=O)O)C(=O)O`
4FF	2XP5	Q13526	202.2 Da LogP 2.08 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1c(nc([nH]1)c2ccccc2)C(=O)O`
4FY	2XP8	Q13526	301.3 Da LogP 1.25 TPSA 95.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]c(c(n2)C(=O)N3CCOCC3)C(=O)O`
4G2	2XP6	Q13526	236.7 Da LogP 2.74 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1c(nc([nH]1)c2cccc(c2)Cl)C(=O)O`
4G5	2XPA	Q13526	302.3 Da LogP 0.33 TPSA 129.4	✓ Ro5	✓ Clean	`CN(CC(=O)N)C(=O)c1c([nH]c(n1)c2ccccc2)C(=O)O`
4G8	2XP9	Q13526	379.4 Da LogP 2.50 TPSA 123.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CN(CC(=O)O)C(=O)c2c([nH]c(n2)c3ccccc3…`
4GE	2XPB	Q13526	369.8 Da LogP 3.70 TPSA 86.3	✓ Ro5	✓ Clean	`CN(Cc1ccccc1)C(=O)c2c(nc([nH]2)c3cccc(c3)Cl)C(=…`
B21	2XP3	Q13526	218.2 Da LogP 2.65 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccccc1c2ccc(o2)C(=O)O`
D1D	3UI5	Q9Y237	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](CSS1)O)O`
DTT	3WH0	Q13526	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
G14	2XP4	Q13526	188.2 Da LogP 1.77 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2[nH]cc(n2)C(=O)O`
GIA	3I6C	Q13526	337.4 Da LogP 3.40 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc2cc(ccc2c1)C(=O)N[C@H](Cc3cccc(c3)F)C(=O)O`
ICB	5EZ1	P56112	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc([nH]2)C(=O)O`
J8Z	3IKG	Q13526	403.4 Da LogP 2.40 TPSA 101.5	✓ Ro5	✓ Clean	`Cc1cccc(c1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3…`
J9Z	3IKD	Q13526	389.4 Da LogP 2.09 TPSA 101.5	✓ Ro5	✓ Clean	`c1ccc(cc1)C[C@H](COP(=O)([O-])[O-])NC(=O)c2cc3c…`
JZI	3JYJ	Q13526	345.4 Da LogP 4.13 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc(cc1)/C=C/C[C@H](C(=O)O)NC(=O)c2ccc3ccccc3…`
KDH	3OOB	Q13526	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)…`
O4B	3WH0	Q13526	264.3 Da LogP 0.10 TPSA 55.4	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCO1`
ODK	3ODK	Q13526	189.2 Da LogP 1.17 TPSA 78.9	✓ Ro5	✓ Clean	`c1ccnc(c1)c2cc([nH]n2)C(=O)O`
PE4	2ITK	Q13526	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
PE8	3NTP	Q13526	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
QT7	6VAJ	Q13526	281.8 Da LogP 1.29 TPSA 54.5	✓ Ro5	✓ Clean	`CC(C)(C)CN([C@@H]1CCS(=O)(=O)C1)C(=O)CCl`
R2Z	3TCZ	Q13526	448.4 Da LogP -1.83 TPSA 229.9	1 viol.	✓ Clean	`[H]/N=C(\N)/NCCC[C@@H](C(=O)N)NC(=O)[C@@H]\1CCC…`
REA	4TNS	Q13526	300.4 Da LogP 5.60 TPSA 37.3	1 viol.	✓ Clean	`CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)…`
RZD	3NTP	Q13526	452.4 Da LogP 0.91 TPSA 144.0	✓ Ro5	✓ Clean	`CC(=O)N[C@H](C[N@@]1CCC[C@H]1C(=O)NCCc2c[nH]c3c…`
TAS	6DUN	Q13526	125.9 Da LogP -2.05 TPSA 60.7	✓ Ro5	✓ Clean	`O[As](O)O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1089602	Q13526	8.22	409.4 Da LogP 3.44 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)Cc1cccc(F)c1)c1cc2ccccc2s1.O=P(=…`
CHEMBL1090715	Q13526	8.22	363.4 Da LogP 4.27 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(N[C@H](C/C=C/c1cccc(F)c1)C(=O)O)c1ccc2ccccc…`
CHEMBL585917	Q13526	8.22	409.4 Da LogP 3.49 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1)c1cc2ccccc…`
CHEMBL1163019	Q13526	8.10	403.3 Da LogP 3.43 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@H](COP(=O)(O)O)Cc1cccc(F)c1)c1ccc2ccccc…`
CHEMBL3353369	Q13526	7.92	428.5 Da LogP 4.62 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(CC1c2ccccc2-c2ccccc21)N[C@H](Cc1cc2ccc(F)cc…`
CHEMBL5397880	Q13526	7.77	281.8 Da LogP 1.29 TPSA 54.5	✓ Ro5	✓ Clean	`CC(C)(C)CN(C(=O)CCl)C1CCS(=O)(=O)C1`
CHEMBL2409075	Q13526	7.60	418.5 Da LogP 3.02 TPSA 134.2	✓ Ro5	✓ Clean	`Cc1oc(-c2ccc(CN)cc2)cc1C(=O)N[C@H](Cc1nc2ccccc2…`
CHEMBL595291	Q13526	7.60	432.5 Da LogP 3.10 TPSA 123.2	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2c…`
CHEMBL576239	Q13526	7.50	399.4 Da LogP 3.60 TPSA 95.9	✓ Ro5	✓ Clean	`Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2ccc3ccccc3c2…`
CHEMBL583856	Q13526	7.24	405.4 Da LogP 3.66 TPSA 95.9	✓ Ro5	✓ Clean	`Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)…`
CHEMBL585944	Q13526	7.14	391.4 Da LogP 3.35 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1`
CHEMBL3322220	Q13526	7.12	383.4 Da LogP 3.34 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1nc2cc(F)ccc2[nH]1)C(=O)O)c1cc2ccc…`
CHEMBL3353368	Q13526	7.12	423.3 Da LogP 4.36 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(CCc1c(Cl)cccc1Cl)N[C@H](Cc1cc2ccc(F)cc2[nH]…`
CHEMBL577063	Q13526	7.11	421.3 Da LogP 3.57 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1F)c1ccc2ccc…`
CHEMBL584271	Q13526	7.05	427.4 Da LogP 3.63 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](COP(=O)(O)O)Cc1cccc(F)c1F)c1cc2cccc…`
CHEMBL577299	Q13526	7.00	385.4 Da LogP 3.29 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1ccc2ccccc2c1`
CHEMBL593069	Q13526	6.89	419.4 Da LogP 3.57 TPSA 117.4	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(C(=O)N[C@H](Cc3nc4ccccc4[nH]3)C(=…`
CHEMBL3322225	Q13526	6.86	376.4 Da LogP 3.89 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1cc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2cc…`
CHEMBL5405609	Q13526	6.77	687.2 Da LogP 0.07 TPSA 249.9	2 viol.	✓ Clean	`N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(…`
CHEMBL3322215	Q13526	6.76	393.8 Da LogP 3.80 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1nc2cc(Cl)ccc2[nH]1)C(=O)O)c1ccc2c…`
CHEMBL1092489	Q13526	6.75	391.4 Da LogP 3.30 TPSA 103.7	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)Cc1ccccc1)c1cc2ccccc2s1.O=P(=O)O`
CHEMBL595056	Q13526	6.75	428.4 Da LogP 3.52 TPSA 121.0	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2c…`
CHEMBL3322216	Q13526	6.72	399.9 Da LogP 3.86 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1nc2cc(Cl)ccc2[nH]1)C(=O)O)c1cc2cc…`
CHEMBL594125	Q13526	6.58	403.4 Da LogP 2.48 TPSA 101.9	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2c…`
CHEMBL1269200	Q13526	6.50	250.2 Da LogP 1.61 TPSA 103.3	✓ Ro5	✓ Clean	`O=C(O)c1nc(-c2cccc(F)c2)[nH]c1C(=O)O`
CHEMBL593179	Q13526	6.50	417.5 Da LogP 3.95 TPSA 97.2	✓ Ro5	✓ Clean	`COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2c…`
CHEMBL3353367	Q13526	6.40	390.4 Da LogP 3.81 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(Cc1cccc2ccccc12)N[C@H](Cc1cc2ccc(F)cc2[nH]1…`
CHEMBL3322218	Q13526	6.37	379.4 Da LogP 3.51 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc2[nH]c(C[C@@H](NC(=O)c3cc4ccccc4s3)C(=O)O…`
CHEMBL1272138	Q13526	6.28	435.5 Da LogP 2.51 TPSA 142.3	✓ Ro5	✓ Clean	`NC(=O)CN(Cc1nc2ccccc2s1)C(=O)c1nc(-c2ccccc2)[nH…`
CHEMBL566825	Q13526	6.28	335.3 Da LogP 2.14 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1ccccc1`
CHEMBL2409077	Q13526	6.22	743.9 Da LogP 6.18 TPSA 165.1	3 viol.	✓ Clean	`CCCCCc1ccc(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@…`
CHEMBL3322217	Q13526	6.11	373.4 Da LogP 3.45 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc2[nH]c(C[C@@H](NC(=O)c3ccc4ccccc4c3)C(=O)…`
CHEMBL1272245	Q13526	6.08	425.5 Da LogP 4.66 TPSA 86.3	✓ Ro5	✓ Clean	`O=C(O)c1[nH]c(-c2ccccc2)nc1C(=O)N(CCc1ccccc1)Cc…`
CHEMBL2409074	Q13526	6.05	377.4 Da LogP 4.66 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](C/C=C/c1cccc(F)c1)NC(=O)c1ccc2ccc…`
CHEMBL3322222	Q13526	6.00	359.4 Da LogP 3.14 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(NC(Cc1nc2ccccc2[nH]1)C(=O)O)c1ccc2ccccc2c1`
CHEMBL5436856	Q13526	6.00	700.6 Da LogP -2.28 TPSA 334.5	3 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](COP(=O)(O)O…`
4FI	Q13526	—	399.5 Da LogP 3.67 TPSA 84.2	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3ccc4ccccc4c3…`
CHEMBL4467081	Q13526	—	396.4 Da LogP 2.06 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc2ccccc2c1)N[C@@H](CCC(=O)N1CCOCC1…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC118915252	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC118915254	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@…`
ZINC118915256	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC118915257	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@…`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13718704	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1740734	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]…`
ZINC253502009	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C…`
ZINC256329298	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]…`
ZINC256329307	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC257345491	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]…`
ZINC265874	1.000	218.2 Da LogP 2.65 TPSA 59.7	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(C(=O)O)o1`
ZINC3201905	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34638594	1.000	352.4 Da LogP 0.13 TPSA 73.8	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCOCCOCCO1`
ZINC38224839	1.000	377.4 Da LogP 3.28 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1nc2ccc(F)cc2[nH]1)C(=O)O)c1ccc2cc…`
ZINC3861356	1.000	264.3 Da LogP 0.10 TPSA 55.4	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCO1`
ZINC3861363	1.000	220.3 Da LogP 0.08 TPSA 46.2	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCO1`
ZINC3870412	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC3870413	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC3870414	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC3870415	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3876071	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC3882047	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C…`
ZINC3882049	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC3882050	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@…`
ZINC3978007	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C…`
ZINC3978008	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC3978009	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@…`
ZINC4097469	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@…`
ZINC41272047	1.000	236.7 Da LogP 2.74 TPSA 66.0	✓ Ro5	✓ Clean	`Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)O`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4340404	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C…`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5134290	1.000	308.4 Da LogP 0.12 TPSA 64.6	✓ Ro5	✓ Clean	`C1COCCOCCOCCOCCOCCOCCO1`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC8836287	1.000	472.4 Da LogP 2.01 TPSA 141.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@…`
ZINC215960967	0.917	329.4 Da LogP 3.37 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)Cc1cccc(F)c1)c1cc2ccccc2s1`
ZINC49072303	0.917	329.4 Da LogP 3.37 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)Cc1cccc(F)c1)c1cc2ccccc2s1`
ZINC14436185	0.854	472.4 Da LogP 2.54 TPSA 186.4	2 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC3978503	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
ZINC4544252	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1…`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.