KpKP13 Protein target profile

Peptidyl-prolyl cis-trans isomerase A

Accession: KP13_00717

Gene: ppiA AHE42335.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GWQ5

Export view

Length 189

Pocket druggability (P2Rank · AlphaFold DB model) 0.166

Direct ligand evidence 0 190 total records

Functional annotation 1 EC 4 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Moderate predicted binding pocket FPocket selected-pocket score 0.63. This supports review but is not experimental validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 40 structural and 100 bioactivity records.

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 44.231 Lower values reduce human off-target concern.
Human E-value: 2.78e-09
Gut microbiome similarity: 7.0% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 55.901 Higher values support similarity to known essential genes.
DEG E-value: 5.24e-62 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 92.14 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.166

Structure A0A0H3GWQ5

Pocket Pocket 1

Druggability (FPocket) 0.631

Structure A0A0H3GWQ5

Pocket Pocket 2

ColabFold model

P2Rank 0.141 · Pocket 1

FPocket 0.199 · Pocket 2

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 334 / 4744 genomes with a hit

Prevalence 7.0%

Sequence

Primary amino-acid sequence viewer.

MLKSTLAAMAAVFAISAFSPAMAAKGDPHVLLTTSAGNIELELNSQKAPISVDNFLKYVNSGFYNNTTFHRVIPGFMVQGGGFNEQMQQKQPNPPIKNEADNGLRNTRGTIAMARTADQDSATSQFFINVADNAFLDHGQRDFGYAVFGKVVKGMDVADKISQVQTHNVGPYQNVPTKPVVILSAKVLP

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Subcellular localization

Localization: Periplasmic

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0000413 The modification of a protein by cis-trans isomerization of a proline residue.
GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).
GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
24	189	Gene3D	G3DSA:2.40.100.10	-
24	189	InterPro	IPR029000	Cyclophilin-like domain superfamily
1	23	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
24	189	FunFam	G3DSA:2.40.100.10:FF:000006	Peptidyl-prolyl cis-trans isomerase
24	187	PANTHER	PTHR43246	PEPTIDYL-PROLYL CIS-TRANS ISOMERASE CYP38, CHLOROPLASTIC
24	187	InterPro	IPR044665	Cyclophilin-type peptidyl-prolyl cis-trans isomerase, E. coli cyclophilin A-like
30	187	Pfam	PF00160	Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD
30	187	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
64	81	ProSitePatterns	PS00170	Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature.
64	81	InterPro	IPR020892	Cyclophilin-type peptidyl-prolyl cis-trans isomerase, conserved site
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
34	187	ProSiteProfiles	PS50072	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain profile.
34	187	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
31	185	CDD	cd01920	cyclophilin_EcCYP_like
24	189	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
25	188	SUPERFAMILY	SSF50891	Cyclophilin-like
25	188	InterPro	IPR029000	Cyclophilin-like domain superfamily
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
69	81	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
69	81	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
43	58	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
43	58	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
143	158	PRINTS	PR00153	Cyclophilin peptidyl-prolyl cis-trans isomerase signature
143	158	InterPro	IPR002130	Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain
6	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Download VMD script Full viewer

Loading 3D structure...

Drag to rotate — click the view, then scroll to zoom.

Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.166

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.006

Likely same site as FPocket 2 1.0 Å 7 shared residues 88% of smaller site

Show in viewer

Surrounding area

Binding pockets · FPocket

Druggability (FPocket): high ≥ 0.7 · medium 0.4–0.69 · low < 0.4

Pocket 1 FPocket #2

0.631

Likely same site as P2Rank 2 1.0 Å 7 shared residues 88% of smaller site

Show in viewer

Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.141

Show in viewer

Surrounding area

Pocket 2 P2Rank #2

0.027

Show in viewer

Surrounding area

Pocket 3 P2Rank #3

0.022

Show in viewer

Surrounding area

Pocket 4 P2Rank #4

0.003

Show in viewer

Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GWQ5	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_00717	ColabFold	—	—	full sequence	—	Loaded

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.

190 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 140 records from similar proteins

Structural ligands 40 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

76X PDB via homolog 109.1 Da · LogP 0.25 · TPSA 64.9 Open detail RCSB PDB

78E PDB via homolog Detail RCSB PDB

78R PDB via homolog Detail RCSB PDB

78X PDB via homolog Detail RCSB PDB

7HG PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
76X RCSB PDB	5LUD	P62937	109.1 Da LogP 0.25 TPSA 64.9	✓ Ro5	✓ Clean	`c1cc(c(nc1)N)N`
78E RCSB PDB	5T9W	P62937	554.7 Da LogP 2.68 TPSA 137.1	1 viol.	✓ Clean	`CC(C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H](N2)C(=O)…`
78R RCSB PDB	5T9Z	P62937	634.8 Da LogP 3.26 TPSA 146.3	1 viol.	✓ Clean	`C[C@@H]1[C@@H](CC/C=C/c2cccc(c2)COC(=O)[C@@H]3C…`
78X RCSB PDB	5TA2	P62937	648.8 Da LogP 3.82 TPSA 146.3	1 viol.	✓ Clean	`C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H…`
7HG RCSB PDB	5T9U	P62937	642.8 Da LogP 2.42 TPSA 155.5	1 viol.	✓ Clean	`C[C@H]1[C@H](/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(…`
838 RCSB PDB	5TA4	P62937	556.7 Da LogP 2.89 TPSA 126.1	1 viol.	✓ Clean	`C[C@@H]1c2cccc(c2)/C=C/CC[C@H]([C@H](C(=O)N[C@H…`
92Z RCSB PDB	5NOS	P62937	110.1 Da LogP -0.17 TPSA 55.5	✓ Ro5	✓ Clean	`C1C=C(C(=O)N=C1)N`
938 RCSB PDB	5NOT	P62937	129.6 Da LogP 0.71 TPSA 51.8	✓ Ro5	✓ Clean	`c1c(c(ncn1)Cl)N`
93B RCSB PDB	5NOV	P62937	116.2 Da LogP -0.15 TPSA 24.1	✓ Ro5	✓ Clean	`C1CNC(=S)NC1`
93E RCSB PDB	5NOQ	P62937	128.6 Da LogP 1.32 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc(c(nc1)N)Cl`
93K RCSB PDB	5NOY	P62937	151.2 Da LogP -0.05 TPSA 95.1	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)N)N)N`
93Q RCSB PDB	5NOR	P62937	108.1 Da LogP 0.97 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1cccnc1N`
EA4 RCSB PDB	3RDD	P62937	251.3 Da LogP 0.63 TPSA 93.4	✓ Ro5	Alert	`CCOC(=O)CNC(=O)NCc1ccc(cc1)N`
F0Q RCSB PDB	6GJN	P62937	527.4 Da LogP 2.63 TPSA 122.3	1 viol.	Alert	`Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCC[C@@…`
F0T RCSB PDB	6GJP	P62937	305.4 Da LogP 1.75 TPSA 84.7	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2`
F0W RCSB PDB	6GJR	P62937	347.4 Da LogP 0.07 TPSA 128.3	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)C`
F1E RCSB PDB	6GJI	P62937	346.4 Da LogP 0.67 TPSA 115.4	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C`
F1Q RCSB PDB	6GJL	P62937	333.4 Da LogP 0.06 TPSA 139.1	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2[nH]nnn2`
F1Z RCSB PDB	6GJY	P62937	289.3 Da LogP 0.98 TPSA 84.7	✓ Ro5	Alert	`CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N`
L36 RCSB PDB	6GJJ	P62937	293.4 Da LogP 1.75 TPSA 84.7	✓ Ro5	Alert	`CCCN(Cc1ccc(cc1)N)C(=O)NCC(=O)OCC`
L60 RCSB PDB	5NOU	P62937	100.1 Da LogP -0.31 TPSA 41.1	✓ Ro5	✓ Clean	`C1CNC(=O)NC1`
L89 RCSB PDB	5NOW	P62937	109.1 Da LogP 0.25 TPSA 64.9	✓ Ro5	✓ Clean	`c1cncc(c1N)N`
L97 RCSB PDB	5NOX	P62937	128.6 Da LogP 1.32 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc(c(nc1)Cl)N`
L99 RCSB PDB	5NOZ	P62937	166.2 Da LogP -0.55 TPSA 107.2	✓ Ro5	✓ Clean	`c1cc(c(cc1C(=O)NN)N)N`
LSA RCSB PDB	4N1O	P62937	183.2 Da LogP 0.12 TPSA 63.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NS2(=O)=O`
ME2 RCSB PDB	4FRU	A5YBL8	148.2 Da LogP 0.69 TPSA 27.7	✓ Ro5	✓ Clean	`CCOCCOCCOC`
PG5 RCSB PDB	3K2C	Q8SRE1	178.2 Da LogP 0.31 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOC`
SFA RCSB PDB	1YND	P62937	1090.4 Da LogP 5.41 TPSA 273.4	4 viol.	✓ Clean	`CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H]…`
SFM RCSB PDB	1NMK	P62937	740.9 Da LogP 1.77 TPSA 214.8	3 viol.	✓ Clean	`C[C@H]1[C@H](/C=C/C=C/C[C@H](OC(=O)[C@@H]2CCCN(…`
UMM RCSB PDB	6X3Y	P62937	546.7 Da LogP 2.47 TPSA 135.3	1 viol.	✓ Clean	`CC(C)[C@@H](C(=O)N[C@H]1Cc2cccc(c2)OCCCCOC(=O)[…`
UNU RCSB PDB	4N1N	P62937	121.1 Da LogP 0.79 TPSA 43.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)N`
UO7 RCSB PDB	6X4O	P62937	521.6 Da LogP 2.40 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3cnc(cc3c2)/C=C/CC(=O)N[C@H](C(=O)…`
UOD RCSB PDB	6X4N	P62937	549.7 Da LogP 3.03 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)N[C@H](C(=O…`
UOG RCSB PDB	6X4P	P62937	549.7 Da LogP 3.03 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O…`
UOJ RCSB PDB	6X4Q	P62937	561.7 Da LogP 3.18 TPSA 129.7	1 viol.	✓ Clean	`C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O…`
WM1 RCSB PDB	4N1P	P62937	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1ccnc(c1)C(=O)N`
WM2 RCSB PDB	4N1Q	P62937	127.2 Da LogP 1.05 TPSA 43.1	✓ Ro5	✓ Clean	`C1CCC(CC1)C(=O)N`
WM3 RCSB PDB	4N1R	P62937	172.2 Da LogP -0.16 TPSA 72.2	✓ Ro5	✓ Clean	`c1ccc(cc1)S(=O)(=O)NN`
WM4 RCSB PDB	4N1S	P62937	136.2 Da LogP 0.29 TPSA 55.1	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)NN`
ZXX RCSB PDB	6X3R	P62937	448.5 Da LogP 0.25 TPSA 137.1	✓ Ro5	✓ Clean	`CC(C)[C@@H](C(=O)N[C@@H](Cc1cccc(c1)O)C(=O)N2CC…`

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
CHEMBL3704747 ChEMBL	P62937	9.51 ~0.3 nM	868.0 Da LogP 3.02 TPSA 224.1	3 viol.	✓ Clean	`CC(=O)CC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C…`
CHEMBL3344493 ChEMBL	P23284	9.30 ~0.5 nM	1227.6 Da LogP 3.16 TPSA 302.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5759368 ChEMBL	P62937	9.30 ~0.5 nM	1358.8 Da LogP 3.02 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5792144 ChEMBL	P62937	9.30 ~0.5 nM	1384.9 Da LogP 3.43 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5812164 ChEMBL	P62937	9.30 ~0.5 nM	1358.8 Da LogP 3.02 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6051666 ChEMBL	P62937	9.30 ~0.5 nM	1340.8 Da LogP 3.42 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344501 ChEMBL	P62937	9.22 ~0.6 nM	1344.8 Da LogP 2.51 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5791301 ChEMBL	P62937	9.22 ~0.6 nM	1372.9 Da LogP 3.29 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5810211 ChEMBL	P62937	9.22 ~0.6 nM	1287.7 Da LogP 2.58 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5856868 ChEMBL	P62937	9.22 ~0.6 nM	1359.8 Da LogP 3.37 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5942857 ChEMBL	P62937	9.22 ~0.6 nM	1314.8 Da LogP 2.88 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5994784 ChEMBL	P62937	9.22 ~0.6 nM	1345.8 Da LogP 2.98 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6010886 ChEMBL	P62937	9.22 ~0.6 nM	1342.8 Da LogP 2.38 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6059588 ChEMBL	P62937	9.22 ~0.6 nM	1342.9 Da LogP 3.67 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6062788 ChEMBL	P62937	9.22 ~0.6 nM	1331.8 Da LogP 2.59 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5757514 ChEMBL	P62937	9.15 ~0.7 nM	1343.8 Da LogP 4.14 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5866658 ChEMBL	P62937	9.15 ~0.7 nM	1372.9 Da LogP 3.29 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6003202 ChEMBL	P62937	9.15 ~0.7 nM	1342.8 Da LogP 2.26 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6026994 ChEMBL	P62937	9.15 ~0.7 nM	1345.8 Da LogP 2.98 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6056488 ChEMBL	P62937	9.15 ~0.7 nM	1372.8 Da LogP 3.41 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5842028 ChEMBL	P62937	9.14 ~0.7 nM	1311.8 Da LogP 4.12 TPSA 300.9	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(O…`
CHEMBL3704745 ChEMBL	P62937	9.10 ~0.8 nM	1216.7 Da LogP 3.66 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(C)C(=O)N…`
CHEMBL5741417 ChEMBL	P62937	9.10 ~0.8 nM	1400.9 Da LogP 4.19 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5831563 ChEMBL	P62937	9.10 ~0.8 nM	1344.8 Da LogP 2.63 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5842043 ChEMBL	P62937	9.10 ~0.8 nM	1354.9 Da LogP 3.81 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6048373 ChEMBL	P62937	9.10 ~0.8 nM	1386.9 Da LogP 3.85 TPSA 320.4	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344496 ChEMBL	P23284	9.05 ~0.9 nM	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5812196 ChEMBL	P62937	9.05 ~0.9 nM	1299.8 Da LogP 4.12 TPSA 282.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5867542 ChEMBL	P62937	9.05 ~0.9 nM	1358.9 Da LogP 2.90 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5967576 ChEMBL	P62937	9.05 ~0.9 nM	1359.8 Da LogP 3.37 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5976250 ChEMBL	P62937	9.05 ~0.9 nM	1364.8 Da LogP 1.82 TPSA 319.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5985508 ChEMBL	P62937	9.05 ~0.9 nM	1314.8 Da LogP 2.88 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5992700 ChEMBL	P62937	9.05 ~0.9 nM	1388.8 Da LogP 2.65 TPSA 320.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O…`
CHEMBL6023421 ChEMBL	P62937	9.05 ~0.9 nM	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6038296 ChEMBL	P62937	9.05 ~0.9 nM	1346.9 Da LogP 2.74 TPSA 294.5	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL6044098 ChEMBL	P62937	9.05 ~0.9 nM	1356.8 Da LogP 3.22 TPSA 325.1	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6058387 ChEMBL	P62937	9.05 ~0.9 nM	1315.8 Da LogP 3.36 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL1651956 ChEMBL	P23284	9.00 ~1.0 nM	1216.7 Da LogP 3.66 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5798116 ChEMBL	P62937	9.00 ~1.0 nM	1288.7 Da LogP 3.05 TPSA 297.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O…`
CHEMBL5821248 ChEMBL	P62937	9.00 ~1.0 nM	1360.8 Da LogP 2.03 TPSA 329.2	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL5974662 ChEMBL	P62937	9.00 ~1.0 nM	1328.8 Da LogP 3.27 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6062808 ChEMBL	P62937	9.00 ~1.0 nM	1340.8 Da LogP 3.42 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3220760 ChEMBL	P62937	8.96 ~1.1 nM	824.0 Da LogP 2.35 TPSA 224.1	3 viol.	✓ Clean	`CON(C)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O…`
CHEMBL3344502 ChEMBL	P62937	8.96 ~1.1 nM	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344503 ChEMBL	P62937	8.96 ~1.1 nM	1331.8 Da LogP 2.60 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5859080 ChEMBL	P62937	8.96 ~1.1 nM	1324.8 Da LogP 3.87 TPSA 305.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5960352 ChEMBL	P62937	8.96 ~1.1 nM	1331.8 Da LogP 2.59 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6018548 ChEMBL	P62937	8.96 ~1.1 nM	1372.8 Da LogP 3.41 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6023618 ChEMBL	P62937	8.96 ~1.1 nM	1313.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5744117 ChEMBL	P62937	8.92 ~1.2 nM	1344.8 Da LogP 2.51 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5926312 ChEMBL	P62937	8.92 ~1.2 nM	1315.8 Da LogP 3.36 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3344499 ChEMBL	P62937	8.89 ~1.3 nM	1310.8 Da LogP 3.48 TPSA 305.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5820903 ChEMBL	P62937	8.89 ~1.3 nM	1345.8 Da LogP 2.98 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5877920 ChEMBL	P62937	8.89 ~1.3 nM	1386.8 Da LogP 2.40 TPSA 320.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5887631 ChEMBL	P62937	8.89 ~1.3 nM	1360.8 Da LogP 1.89 TPSA 303.7	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5904243 ChEMBL	P62937	8.89 ~1.3 nM	1287.7 Da LogP 2.72 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6037963 ChEMBL	P62937	8.89 ~1.3 nM	1445.0 Da LogP 2.92 TPSA 329.6	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL6061966 ChEMBL	P62937	8.89 ~1.3 nM	1331.8 Da LogP 2.59 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5740960 ChEMBL	P62937	8.85 ~1.4 nM	1316.8 Da LogP 2.27 TPSA 302.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5757253 ChEMBL	P62937	8.85 ~1.4 nM	1347.8 Da LogP 2.93 TPSA 309.3	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)N[C@@H](CC)C(=O…`
CHEMBL5962188 ChEMBL	P62937	8.85 ~1.4 nM	1299.8 Da LogP 2.58 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5981471 ChEMBL	P62937	8.85 ~1.4 nM	1343.8 Da LogP 3.09 TPSA 300.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6043586 ChEMBL	P62937	8.85 ~1.4 nM	1402.9 Da LogP 3.15 TPSA 320.4	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL3344494 ChEMBL	P23284	8.84 ~1.4 nM	1232.7 Da LogP 2.89 TPSA 288.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL559525 ChEMBL	P62937	8.82 ~1.5 nM	380.8 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21`
CHEMBL5739566 ChEMBL	P62937	8.82 ~1.5 nM	1301.8 Da LogP 2.97 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5850260 ChEMBL	P62937	8.82 ~1.5 nM	1354.9 Da LogP 3.81 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5873894 ChEMBL	P62937	8.82 ~1.5 nM	1374.9 Da LogP 2.37 TPSA 320.4	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)N[C@@H](CC…`
CHEMBL5902225 ChEMBL	P62937	8.82 ~1.5 nM	1289.8 Da LogP 2.80 TPSA 291.3	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL5906552 ChEMBL	P62937	8.82 ~1.5 nM	1299.7 Da LogP 4.25 TPSA 291.7	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccc(F…`
CHEMBL5922149 ChEMBL	P62937	8.82 ~1.5 nM	1300.8 Da LogP 2.49 TPSA 285.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5988852 ChEMBL	P62937	8.82 ~1.5 nM	1280.7 Da LogP 2.29 TPSA 312.9	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5788636 ChEMBL	P62937	8.80 ~1.6 nM	1342.8 Da LogP 2.26 TPSA 294.5	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6046692 ChEMBL	P62937	8.80 ~1.6 nM	1328.8 Da LogP 2.41 TPSA 302.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6050788 ChEMBL	P62937	8.80 ~1.6 nM	1395.9 Da LogP 2.33 TPSA 334.2	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)C(C(=O)N[C@@H](CC)C(=O…`
CHEMBL3344500 ChEMBL	P62937	8.77 ~1.7 nM	1289.8 Da LogP 2.83 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5816255 ChEMBL	P62937	8.77 ~1.7 nM	1246.7 Da LogP 3.28 TPSA 288.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5887073 ChEMBL	P62937	8.77 ~1.7 nM	1345.8 Da LogP 2.84 TPSA 328.6	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5971933 ChEMBL	P62937	8.77 ~1.7 nM	1300.7 Da LogP 1.68 TPSA 311.1	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5983054 ChEMBL	P62937	8.77 ~1.7 nM	1333.8 Da LogP 2.82 TPSA 300.5	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL6000275 ChEMBL	P62937	8.77 ~1.7 nM	1232.7 Da LogP 2.89 TPSA 288.0	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5840800 ChEMBL	P62937	8.74 ~1.8 nM	1356.8 Da LogP 2.77 TPSA 311.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5962940 ChEMBL	P62937	8.74 ~1.8 nM	1322.8 Da LogP 3.77 TPSA 294.9	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6047322 ChEMBL	P62937	8.72 ~1.9 nM	1287.7 Da LogP 2.58 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6060257 ChEMBL	P62937	8.72 ~1.9 nM	1262.7 Da LogP 2.52 TPSA 297.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5880006 ChEMBL	P62937	8.70 ~2.0 nM	1342.8 Da LogP 2.80 TPSA 302.4	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5813010 ChEMBL	P62937	8.68 ~2.1 nM	1329.8 Da LogP 2.89 TPSA 308.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5826107 ChEMBL	P62937	8.68 ~2.1 nM	1333.8 Da LogP 2.82 TPSA 300.5	2 viol.	✓ Clean	`CCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=…`
CHEMBL5848922 ChEMBL	P62937	8.68 ~2.1 nM	1331.7 Da LogP 2.72 TPSA 317.6	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL5964648 ChEMBL	P62937	8.68 ~2.1 nM	1274.7 Da LogP 3.80 TPSA 299.0	3 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL6031839 ChEMBL	P62937	8.68 ~2.1 nM	1284.7 Da LogP 3.45 TPSA 296.6	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccnn2…`
CHEMBL6018012 ChEMBL	P62937	8.66 ~2.2 nM	1282.7 Da LogP 3.50 TPSA 304.6	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2cnccn…`
CHEMBL2375162 ChEMBL	P62937	8.64 ~2.3 nM	1216.7 Da LogP 3.66 TPSA 278.8	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)NC(CC)C(=O)…`
CHEMBL5942804 ChEMBL	P62937	8.64 ~2.3 nM	1292.7 Da LogP 3.81 TPSA 307.5	3 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)Cc2nc3cccc…`
CHEMBL3220746 ChEMBL	P62937	8.62 ~2.4 nM	1090.4 Da LogP 5.41 TPSA 273.4	4 viol.	✓ Clean	`CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)…`
CHEMBL3344498 ChEMBL	P62937	8.62 ~2.4 nM	1313.8 Da LogP 3.11 TPSA 291.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL3704746 ChEMBL	P62937	8.62 ~2.4 nM	1090.4 Da LogP 5.41 TPSA 273.4	4 viol.	✓ Clean	`CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)…`
CHEMBL5843757 ChEMBL	P62937	8.62 ~2.4 nM	1355.8 Da LogP 3.42 TPSA 308.3	2 viol.	✓ Clean	`C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)…`
CHEMBL559858 ChEMBL	P62937	8.60 ~2.5 nM	360.4 Da LogP 3.31 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2ccccc21`
CHEMBL5795040 ChEMBL	P62937	8.60 ~2.5 nM	1281.7 Da LogP 4.11 TPSA 291.7	2 viol.	✓ Clean	`CC[C@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccncc…`

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
ZINC43077222 ZINC	1.000	380.8 Da LogP 4.69 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21`
ZINC4530388 ZINC	1.000	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5331681 ZINC	1.000	364.4 Da LogP 4.21 TPSA 106.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ncccc1OCc1ccccc1`
ZINC5701172 ZINC	1.000	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC58655571 ZINC	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC5997861 ZINC	1.000	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC72190293 ZINC	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC3085979 ZINC	0.842	253.3 Da LogP 1.85 TPSA 77.2	✓ Ro5	Alert	`NC(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC815687 ZINC	0.824	406.9 Da LogP 4.08 TPSA 113.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n…`
ZINC198754825 ZINC	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c…`
ZINC96284849 ZINC	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC144944720 ZINC	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)O)c1n…`
ZINC96284850 ZINC	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1…`
ZINC2316566 ZINC	0.800	453.0 Da LogP 3.72 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl…`
ZINC2472014 ZINC	0.800	390.5 Da LogP 3.75 TPSA 83.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccccc2)cc1`
ZINC5332530 ZINC	0.800	408.9 Da LogP 4.24 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC5091174 ZINC	0.796	388.5 Da LogP 3.59 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)no1`
ZINC1595677 ZINC	0.783	469.6 Da LogP 2.40 TPSA 143.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)…`
ZINC2133826 ZINC	0.783	408.5 Da LogP 3.89 TPSA 83.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1`
ZINC2316299 ZINC	0.769	467.0 Da LogP 3.65 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs…`
ZINC2031151 ZINC	0.767	429.9 Da LogP 3.40 TPSA 105.2	✓ Ro5	✓ Clean	`O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)c…`
ZINC13680188 ZINC	0.766	319.4 Da LogP 4.30 TPSA 63.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ncccc1OCc1ccccc1`
ZINC1739302 ZINC	0.756	274.8 Da LogP 2.60 TPSA 59.1	✓ Ro5	✓ Clean	`O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1`
ZINC1450838 ZINC	0.750	393.9 Da LogP 3.85 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl)cc1`
ZINC384270 ZINC	0.750	349.3 Da LogP 3.82 TPSA 94.4	✓ Ro5	✓ Clean	`O=C(Nc1ncccc1OCc1ccccc1)c1ccc([N+](=O)[O-])cc1`
ZINC2572698 ZINC	0.741	301.3 Da LogP 1.11 TPSA 99.4	✓ Ro5	✓ Clean	`N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)O`
ZINC17082457 ZINC	0.740	402.5 Da LogP 3.90 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1`
ZINC1174262 ZINC	0.739	363.8 Da LogP 3.99 TPSA 84.3	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc…`
ZINC5041532 ZINC	0.739	363.4 Da LogP 4.82 TPSA 93.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc([N+](=O)[O-])c…`
ZINC13793012 ZINC	0.733	335.8 Da LogP 4.67 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc(C)c(Cl)c2)c([N+](=O)[O-])c1`
ZINC1692489 ZINC	0.733	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC34764844 ZINC	0.733	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC20356907 ZINC	0.732	456.5 Da LogP 4.61 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3…`
ZINC3613294 ZINC	0.732	433.5 Da LogP 3.50 TPSA 139.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc([N+](=O)[O-…`
ZINC5897411 ZINC	0.732	287.3 Da LogP 3.71 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccccc2)cc1[N+](=O)[O-]`
ZINC64859622 ZINC	0.731	409.9 Da LogP 3.35 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC17093356 ZINC	0.727	422.9 Da LogP 4.25 TPSA 96.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccccc3Cl)cc2)no1`
ZINC5331680 ZINC	0.725	353.8 Da LogP 4.96 TPSA 63.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(Cl)cc1)Nc1ncccc1OCc1ccccc1`
ZINC2316394 ZINC	0.722	487.4 Da LogP 4.38 TPSA 100.2	✓ Ro5	✓ Clean	`O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cl…`
ZINC2989617 ZINC	0.720	407.9 Da LogP 3.78 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1`
ZINC20356905 ZINC	0.712	467.6 Da LogP 2.24 TPSA 156.4	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)c…`
ZINC865015 ZINC	0.709	391.8 Da LogP 3.69 TPSA 101.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)no1`
ZINC2659955 ZINC	0.706	487.0 Da LogP 2.51 TPSA 134.3	✓ Ro5	✓ Clean	`O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2…`
ZINC6831212 ZINC	0.705	321.8 Da LogP 4.37 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1Cl`
ZINC13840569 ZINC	0.702	339.8 Da LogP 4.50 TPSA 67.2	✓ Ro5	✓ Clean	`Cc1ccc(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])cc1Cl`
ZINC221682142 ZINC	0.698	269.8 Da LogP 3.61 TPSA 37.0	✓ Ro5	✓ Clean	`S=C(Nc1ccc(Cl)cc1)Nc1nccs1`
ZINC3265231 ZINC	0.696	444.6 Da LogP 4.72 TPSA 96.3	✓ Ro5	✓ Clean	`CCc1cccc(CC)c1NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)on2…`
ZINC1563755 ZINC	0.696	266.3 Da LogP -2.01 TPSA 144.4	✓ Ro5	✓ Clean	`NNS(=O)(=O)c1cccc(S(=O)(=O)NN)c1`
ZINC37668704 ZINC	0.690	281.3 Da LogP 0.96 TPSA 110.6	✓ Ro5	✓ Clean	`CCOC(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1`
ZINC2135615 ZINC	0.690	485.4 Da LogP 4.22 TPSA 113.3	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3C…`

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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GWQ5

Chemistry

ChEMBL CHEMBL3704747 ChEMBL CHEMBL3344493 ChEMBL CHEMBL5759368 ChEMBL CHEMBL5792144 ChEMBL CHEMBL5812164 ChEMBL CHEMBL6051666 ChEMBL CHEMBL3344501 ChEMBL CHEMBL5791301 ChEMBL CHEMBL5810211 ChEMBL CHEMBL5856868 ChEMBL CHEMBL5942857 ChEMBL CHEMBL5994784 ChEMBL CHEMBL6010886 ChEMBL CHEMBL6059588 ChEMBL CHEMBL6062788 ChEMBL CHEMBL5757514 ChEMBL CHEMBL5866658 ChEMBL CHEMBL6003202 ChEMBL CHEMBL6026994 ChEMBL CHEMBL6056488 ChEMBL CHEMBL5842028 ChEMBL CHEMBL3704745 ChEMBL CHEMBL5741417 ChEMBL CHEMBL5831563 ChEMBL CHEMBL5842043 ChEMBL CHEMBL6048373 ChEMBL CHEMBL3344496 ChEMBL CHEMBL5812196 ChEMBL CHEMBL5867542 ChEMBL CHEMBL5967576 ChEMBL CHEMBL5976250 ChEMBL CHEMBL5985508 ChEMBL CHEMBL5992700 ChEMBL CHEMBL6023421 ChEMBL CHEMBL6038296 ChEMBL CHEMBL6044098 ChEMBL CHEMBL6058387 ChEMBL CHEMBL1651956 ChEMBL CHEMBL5798116 ChEMBL CHEMBL5821248 ChEMBL CHEMBL5974662 ChEMBL CHEMBL6062808 ChEMBL CHEMBL3220760 ChEMBL CHEMBL3344502 ChEMBL CHEMBL3344503 ChEMBL CHEMBL5859080 ChEMBL CHEMBL5960352 ChEMBL CHEMBL6018548 ChEMBL CHEMBL6023618 ChEMBL CHEMBL5744117 ChEMBL CHEMBL5926312 ChEMBL CHEMBL3344499 ChEMBL CHEMBL5820903 ChEMBL CHEMBL5877920 ChEMBL CHEMBL5887631 ChEMBL CHEMBL5904243 ChEMBL CHEMBL6037963 ChEMBL CHEMBL6061966 ChEMBL CHEMBL5740960 ChEMBL CHEMBL5757253 ChEMBL CHEMBL5962188 ChEMBL CHEMBL5981471 ChEMBL CHEMBL6043586 ChEMBL CHEMBL3344494 ChEMBL CHEMBL559525 ChEMBL CHEMBL5739566 ChEMBL CHEMBL5850260 ChEMBL CHEMBL5873894 ChEMBL CHEMBL5902225 ChEMBL CHEMBL5906552 ChEMBL CHEMBL5922149 ChEMBL CHEMBL5988852 ChEMBL CHEMBL5788636 ChEMBL CHEMBL6046692 ChEMBL CHEMBL6050788 ChEMBL CHEMBL3344500 ChEMBL CHEMBL5816255 ChEMBL CHEMBL5887073 ChEMBL CHEMBL5971933 ChEMBL CHEMBL5983054 ChEMBL CHEMBL6000275 ChEMBL CHEMBL5840800 ChEMBL CHEMBL5962940 ChEMBL CHEMBL6047322 ChEMBL CHEMBL6060257 ChEMBL CHEMBL5880006 ChEMBL CHEMBL5813010 ChEMBL CHEMBL5826107 ChEMBL CHEMBL5848922 ChEMBL CHEMBL5964648 ChEMBL CHEMBL6031839 ChEMBL CHEMBL6018012 ChEMBL CHEMBL2375162 ChEMBL CHEMBL5942804 ChEMBL CHEMBL3220746 ChEMBL CHEMBL3344498 ChEMBL CHEMBL3704746 ChEMBL CHEMBL5843757 ChEMBL CHEMBL559858 ChEMBL CHEMBL5795040