KpKP13 Protein target profile

FKBP-type 16 kDa peptidyl-prolyl cis-trans isomerase

Accession: KP13_01972

Gene: fkpB AHE46411.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GMC8

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Length 149

Pocket druggability (P2Rank · AlphaFold DB model) 0.132

Direct ligand evidence 0 175 total records

Functional annotation 1 EC 1 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 0.57. This supports review but is not experimental validation. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 25 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 (%): 35.0 Lower values reduce human off-target concern.
Human E-value: 1.38e-06
Gut microbiome similarity: 2.6% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): Y
DEG identity (%): 51.773 Higher values support similarity to known essential genes.
DEG E-value: 7.39e-49 Smaller values mean stronger essential-gene similarity.

Structure confidence

ColabFold pLDDT: 81.9 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) 0.132

Structure A0A0H3GMC8

Pocket Pocket 1

Druggability (FPocket) 0.567

Structure A0A0H3GMC8

Pocket Pocket 1

ColabFold model

P2Rank 0.261 · Pocket 1

FPocket 0.468 · Pocket 8

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 124 / 4744 genomes with a hit

Prevalence 2.6%

Sequence

Primary amino-acid sequence viewer.

MSKSVQSNSAVLVHFTLKLDDGSTAESTRSNGKPALFRLGDTSLSEGLEQQLLGLKEGEKKAFSLEPDAAFGVPSPDLIQYFSRREFIDAGEPEIGAIMLFTAMDGSEMPGVIREVNGDSITVDFNHPLAGRTVHFDIEVLEIDPALEE

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Subcellular localization

Localization: Cytoplasmic

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
13	142	Gene3D	G3DSA:3.10.50.40	-
13	142	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
73	129	FunFam	G3DSA:2.40.10.330:FF:000002	Peptidyl-prolyl cis-trans isomerase
73	129	Gene3D	G3DSA:2.40.10.330	-
3	149	PANTHER	PTHR47861	FKBP-TYPE PEPTIDYL-PROLYL CIS-TRANS ISOMERASE SLYD
8	72	ProSiteProfiles	PS50059	FKBP-type peptidyl-prolyl cis-trans isomerase domain profile.
8	72	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
5	143	SUPERFAMILY	SSF54534	FKBP-like
5	141	Pfam	PF00254	FKBP-type peptidyl-prolyl cis-trans isomerase
5	141	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain

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.

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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

0.132

Likely same site as FPocket 7 1.4 Å 10 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #1

0.567 Unusual size

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Surrounding area

Pocket 2 FPocket #7

0.236

Likely same site as P2Rank 1 1.4 Å 10 shared residues 100% of smaller site

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Surrounding area

Binding pockets · FPocket

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

Pocket 1 FPocket #8

0.468

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Surrounding area

Pocket 2 FPocket #4

0.366

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Surrounding area

Pocket 3 FPocket #2

0.229

Likely same site as P2Rank 1 5.0 Å 9 shared residues 69% of smaller site

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_A0A0H3GMC8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_01972	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.

175 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 125 records from similar proteins

Structural ligands 25 0 loaded crystals

Measured bioactivity 100 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

001 PDB via homolog 624.7 Da · LogP 6.54 · TPSA 87.2 Open detail RCSB PDB

587 PDB via homolog Detail RCSB PDB

60Z PDB via homolog Detail RCSB PDB

818 PDB via homolog Detail RCSB PDB

ARD 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
001 RCSB PDB	1J4R	P62942	624.7 Da LogP 6.54 TPSA 87.2	2 viol.	✓ Clean	`COc1cc(cc(c1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@…`
587 RCSB PDB	1QPL	P62942	937.2 Da LogP 6.02 TPSA 192.5	3 viol.	✓ Clean	`CC[C@@H]1C=C([C@H]([C@@H](C[C@@H]([C@@H]2[C@H](…`
60Z RCSB PDB	6OQA	P62942	609.8 Da LogP 5.16 TPSA 113.4	2 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]2/C=C/C/C=C/C[C@H]([C@@…`
818 RCSB PDB	1FKD	P62942	808.0 Da LogP 3.44 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1\C=C(\[C@H]([C@@H](C[C@@H]([C@@H]2[C@H…`
ARD RCSB PDB	3FAP	P62942	980.3 Da LogP 8.32 TPSA 186.2	3 viol.	✓ Clean	`Cc1ccc(s1)[C@@H]/2C[C@@H]3CC[C@H]([C@@](O3)(C(=…`
BTB RCSB PDB	4ODO	Q5SLE7	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BUQ RCSB PDB	1D7J	P62942	88.1 Da LogP -0.04 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)CCO`
DSS RCSB PDB	1D7I	P62942	124.2 Da LogP 0.69 TPSA 17.1	✓ Ro5	✓ Clean	`CSC[S@@](=O)C`
FK5 RCSB PDB	1TCO	P18203	804.0 Da LogP 4.64 TPSA 178.4	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
FKA RCSB PDB	1A7X	P62942	941.2 Da LogP 5.38 TPSA 216.7	3 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
MLA RCSB PDB	6OQA	P62942	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
MR8 RCSB PDB	4DH0	P62942	928.2 Da LogP 6.83 TPSA 184.4	3 viol.	✓ Clean	`C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C…`
MYR RCSB PDB	1TCO	P18203	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
NH4 RCSB PDB	1D6O	P62942	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
OOZ RCSB PDB	6YF3	P62942	778.0 Da LogP 3.82 TPSA 189.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C…`
OP5 RCSB PDB	6YF2	P62942	820.0 Da LogP 4.04 TPSA 195.4	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
OP8 RCSB PDB	6YF1	P62942	808.0 Da LogP 3.68 TPSA 190.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@H]2[C@](O2)(C[C@@H](C[C@@H]([C@@H]…`
PE8 RCSB PDB	6OQA	P62942	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCO)O`
R27 RCSB PDB	6VCU	P62942	860.1 Da LogP 4.56 TPSA 202.7	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
RAP RCSB PDB	1FAP	P62942	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H…`
SB1 RCSB PDB	1FKI	P62942	437.6 Da LogP 3.96 TPSA 90.0	✓ Ro5	✓ Clean	`CC1(COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C…`
SB3 RCSB PDB	1FKG	P62942	449.6 Da LogP 5.29 TPSA 63.7	1 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2cccc…`
SBX RCSB PDB	1FKH	P62942	455.6 Da LogP 5.50 TPSA 63.7	1 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OC(CCc2cccc…`
SUB RCSB PDB	1J4H	P62942	476.6 Da LogP 2.39 TPSA 92.8	✓ Ro5	✓ Clean	`CCOC(=O)C(Cc1ccccc1)NC(=O)[C@@H]2CSCC[N@]2S(=O)…`
TST RCSB PDB	1J4I	P62942	414.5 Da LogP 1.72 TPSA 103.8	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N2CCSC[C@H]2C(=O)N[C@@H](CC…`

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
GPI ChEMBL	P62942	11.00 ~0.0 nM	360.5 Da LogP 2.55 TPSA 76.6	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc2cccnc2`
CHEMBL5634031 ChEMBL	P62942	10.52 ~0.0 nM	675.9 Da LogP 3.40 TPSA 170.9	1 viol.	✓ Clean	`C[C@@H]1/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H…`
CHEMBL413 ChEMBL	P62942	9.89 ~0.1 nM	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL5935211 ChEMBL	P62942	9.68 ~0.2 nM	627.8 Da LogP 4.79 TPSA 130.4	1 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1CCCCCC(=O)[C@@H](C)[C@…`
CHEMBL5275279 ChEMBL	P62942	9.57 ~0.3 nM	1426.7 Da LogP 6.56 TPSA 338.4	3 viol.	✓ Clean	`COC1C[C@H](C[C@@H](C)[C@@H]2CC(=O)C(C)/C=C(\C)[…`
CHEMBL4449096 ChEMBL	P62942	9.52 ~0.3 nM	602.7 Da LogP 5.63 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2ccccc…`
CHEMBL6063426 ChEMBL	P62942	9.47 ~0.3 nM	623.8 Da LogP 4.34 TPSA 130.4	1 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C(=O)[C@@H]…`
CHEMBL262778 ChEMBL	P62942	9.40 ~0.4 nM	967.3 Da LogP 6.20 TPSA 187.7	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL4090599 ChEMBL	P62942	9.35 ~0.4 nM	498.4 Da LogP 3.61 TPSA 79.8	✓ Ro5	✓ Clean	`COC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(…`
CHEMBL151727 ChEMBL	P62942	9.30 ~0.5 nM	602.7 Da LogP 5.63 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL5934171 ChEMBL	P62942	9.29 ~0.5 nM	613.8 Da LogP 5.61 TPSA 113.4	2 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1CCCCCC[C@@H](C)[C@H](O…`
CHEMBL52035 ChEMBL	P62942	9.22 ~0.6 nM	849.1 Da LogP 3.98 TPSA 210.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL5758552 ChEMBL	P62942	9.19 ~0.6 nM	977.3 Da LogP 5.30 TPSA 221.4	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(N[SH](=O)=O)C[…`
CHEMBL5765262 ChEMBL	P62942	9.19 ~0.6 nM	1038.3 Da LogP 5.61 TPSA 238.8	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](OCCCO)C[C@…`
CHEMBL5819479 ChEMBL	P62942	9.19 ~0.6 nM	1085.4 Da LogP 5.14 TPSA 275.7	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(NS(=O)(=O)CCCS…`
CHEMBL5822423 ChEMBL	P62942	9.19 ~0.6 nM	1059.3 Da LogP 4.61 TPSA 275.7	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(NS(=O)(=O)CCCS…`
CHEMBL5835485 ChEMBL	P62942	9.19 ~0.6 nM	1020.3 Da LogP 6.39 TPSA 218.6	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(OC2CC2)C[C@H]2…`
CHEMBL5838984 ChEMBL	P62942	9.19 ~0.6 nM	1021.3 Da LogP 5.24 TPSA 241.6	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@@H](NS(=O)(=O…`
CHEMBL5853787 ChEMBL	P62942	9.19 ~0.6 nM	1007.3 Da LogP 4.85 TPSA 241.6	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(=O)(=O)…`
CHEMBL5866833 ChEMBL	P62942	9.19 ~0.6 nM	1049.3 Da LogP 5.42 TPSA 247.7	3 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)NC1C[C@H]2CC[C@H](C)[C@](O)(O…`
CHEMBL5877457 ChEMBL	P62942	9.19 ~0.6 nM	1051.3 Da LogP 4.73 TPSA 250.8	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(NS(=O)(=O)CCO)…`
CHEMBL5891210 ChEMBL	P62942	9.19 ~0.6 nM	1126.5 Da LogP 5.91 TPSA 246.3	3 viol.	✓ Clean	`COCCOCCOCCOC1C[C@H]2CC[C@H](C)[C@](O)(O2)C(=O)C…`
CHEMBL5897947 ChEMBL	P62942	9.19 ~0.6 nM	1007.3 Da LogP 4.85 TPSA 241.6	2 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@@H](NS(=O)(=O…`
CHEMBL5926284 ChEMBL	P62942	9.19 ~0.6 nM	1021.3 Da LogP 5.24 TPSA 241.6	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(=O)(=O)…`
CHEMBL5948930 ChEMBL	P62942	9.19 ~0.6 nM	1027.3 Da LogP 5.94 TPSA 221.4	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)C(N[SH](=O)=O)C[…`
CHEMBL5984129 ChEMBL	P62942	9.19 ~0.6 nM	1067.3 Da LogP 4.91 TPSA 256.9	2 viol.	✓ Clean	`CCOC(=O)CS(=O)(=O)NC1C[C@H]2CC[C@H](C)[C@](O)(O…`
CHEMBL5986579 ChEMBL	P62942	9.19 ~0.6 nM	1109.4 Da LogP 5.28 TPSA 260.1	3 viol.	✓ Clean	`COCCOCCS(=O)(=O)N[C@@H]1C[C@H]2CC[C@H](C)[C@](O…`
CHEMBL5994752 ChEMBL	P62942	9.19 ~0.6 nM	1033.4 Da LogP 6.91 TPSA 221.4	3 viol.	✓ Clean	`COC1C(=O)C(C)CC/C=C\C=C/C=C(/C)[C@H](NS(C)(=O)=…`
CHEMBL2052020 ChEMBL	P62942	9.15 ~0.7 nM	808.0 Da LogP 3.44 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1/C=C(/C)[C@@H](O)[C@@H](C)C[C@H](OC)[C…`
CHEMBL303852 ChEMBL	P62942	9.15 ~0.7 nM	794.0 Da LogP 3.05 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H…`
CHEMBL71458 ChEMBL	P62942	9.11 ~0.8 nM	776.0 Da LogP 5.50 TPSA 158.1	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL68027 ChEMBL	P62942	9.10 ~0.8 nM	790.0 Da LogP 4.25 TPSA 178.4	2 viol.	✓ Clean	`C=CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@…`
CHEMBL5782802 ChEMBL	P62942	9.02 ~1.0 nM	625.8 Da LogP 4.87 TPSA 133.6	1 viol.	✓ Clean	`CC[C@H](Cc1cccc(O)c1)[C@@H]1/C=C\C/C=C\C[C@@H](…`
CHEMBL151841 ChEMBL	P62942	9.00 ~1.0 nM	602.7 Da LogP 5.63 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL33094 ChEMBL	P62942	9.00 ~1.0 nM	358.5 Da LogP 2.73 TPSA 66.5	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1`
CHEMBL4276944 ChEMBL	P62942	9.00 ~1.0 nM	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL4280369 ChEMBL	P62942	9.00 ~1.0 nM	930.3 Da LogP 6.90 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL4287849 ChEMBL	P62942	9.00 ~1.0 nM	884.2 Da LogP 6.56 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL4291011 ChEMBL	P62942	9.00 ~1.0 nM	930.3 Da LogP 6.90 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL4291053 ChEMBL	P62942	9.00 ~1.0 nM	1024.7 Da LogP 8.40 TPSA 195.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL54189 ChEMBL	P62942	9.00 ~1.0 nM	601.7 Da LogP 6.23 TPSA 91.4	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL5763714 ChEMBL	P62942	8.96 ~1.1 nM	625.8 Da LogP 4.87 TPSA 133.6	1 viol.	✓ Clean	`CC[C@H](Cc1cccc(O)c1)[C@@H]1/C=C\C/C=C\C[C@@H](…`
CHEMBL280262 ChEMBL	P62942	8.82 ~1.5 nM	705.8 Da LogP 6.15 TPSA 139.3	2 viol.	✓ Clean	`C=CC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c…`
CHEMBL4279943 ChEMBL	P62942	8.82 ~1.5 nM	949.2 Da LogP 7.28 TPSA 202.0	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL5757904 ChEMBL	P62942	8.82 ~1.5 nM	609.8 Da LogP 5.16 TPSA 113.4	2 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C[C@@H](C)[…`
CHEMBL70822 ChEMBL	P62942	8.80 ~1.6 nM	778.0 Da LogP 4.08 TPSA 178.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@]…`
CHEMBL8597 ChEMBL	P62942	8.80 ~1.6 nM	792.0 Da LogP 4.47 TPSA 178.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
AP1 ChEMBL	P62942	8.74 ~1.8 nM	693.8 Da LogP 5.99 TPSA 139.3	2 viol.	✓ Clean	`CC[C@@H](c1cc(c(c(c1)OC)OC)OC)C(=O)N2CCCC[C@H]2…`
CHEMBL48863 ChEMBL	P62942	8.70 ~2.0 nM	931.2 Da LogP 5.95 TPSA 196.5	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL50795 ChEMBL	P62942	8.70 ~2.0 nM	359.5 Da LogP 3.16 TPSA 63.7	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1`
CHEMBL437064 ChEMBL	P62942	8.68 ~2.1 nM	1035.3 Da LogP 7.42 TPSA 236.0	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL263776 ChEMBL	P62942	8.62 ~2.4 nM	926.2 Da LogP 5.53 TPSA 209.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL170544 ChEMBL	P62942	8.57 ~2.7 nM	818.1 Da LogP 5.03 TPSA 178.4	3 viol.	✓ Clean	`C=CCO[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H]3C…`
CHEMBL303180 ChEMBL	P62942	8.55 ~2.8 nM	923.2 Da LogP 5.63 TPSA 192.5	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)[C@@H](O)[C@H](C)[C@H](OC)[C@H…`
CHEMBL312157 ChEMBL	P62942	8.55 ~2.8 nM	487.6 Da LogP 3.91 TPSA 93.1	✓ Ro5	✓ Clean	`COC(CC(C)C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)…`
CHEMBL299136 ChEMBL	P62942	8.54 ~2.9 nM	939.2 Da LogP 6.16 TPSA 187.7	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL150120 ChEMBL	P62942	8.52 ~3.0 nM	588.7 Da LogP 5.24 TPSA 104.3	2 viol.	✓ Clean	`COc1cc(C(=O)C(=O)N2CCCCC2C(=O)OC(CCCc2ccccc2)CC…`
CHEMBL2058796 ChEMBL	P62942	8.52 ~3.0 nM	725.9 Da LogP 4.78 TPSA 136.7	2 viol.	✓ Clean	`COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2S(=O)(=O)c2…`
CHEMBL300752 ChEMBL	P62942	8.52 ~3.0 nM	511.7 Da LogP 6.21 TPSA 63.7	2 viol.	✓ Clean	`O=C(C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc…`
CHEMBL423033 ChEMBL	P62942	8.52 ~3.0 nM	346.4 Da LogP 2.16 TPSA 76.6	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1`
CHEMBL4281041 ChEMBL	P62942	8.52 ~3.0 nM	950.2 Da LogP 7.54 TPSA 199.3	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL295372 ChEMBL	P62942	8.49 ~3.2 nM	926.2 Da LogP 5.53 TPSA 209.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL432484 ChEMBL	P62942	8.48 ~3.3 nM	926.2 Da LogP 5.53 TPSA 209.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL140442 ChEMBL	P62942	8.47 ~3.4 nM	930.2 Da LogP 5.96 TPSA 212.5	3 viol.	✓ Clean	`COC(=O)CC[C@H](CCO)C[C@@H](C)[C@@H]1CC(=O)[C@H]…`
CHEMBL405104 ChEMBL	P62942	8.47 ~3.4 nM	820.1 Da LogP 5.25 TPSA 178.4	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)…`
RAD ChEMBL	P62942	8.46 ~3.5 nM	928.2 Da LogP 6.57 TPSA 195.4	3 viol.	✓ Clean	`CCO[C@H]\1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N…`
CHEMBL419817 ChEMBL	P62942	8.44 ~3.6 nM	907.2 Da LogP 6.66 TPSA 172.3	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@]…`
CHEMBL216404 ChEMBL	P62942	8.43 ~3.7 nM	957.2 Da LogP 5.89 TPSA 224.5	3 viol.	✓ Clean	`COC(=O)N[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C…`
CHEMBL266848 ChEMBL	P62942	8.42 ~3.8 nM	707.8 Da LogP 6.38 TPSA 139.3	2 viol.	✓ Clean	`CCC[C@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(…`
CHEMBL5218737 ChEMBL	P62942	8.41 ~3.9 nM	896.2 Da LogP 6.41 TPSA 186.2	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL51516 ChEMBL	P62942	8.40 ~4.0 nM	850.1 Da LogP 4.58 TPSA 204.7	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL5220794 ChEMBL	P62942	8.38 ~4.2 nM	814.1 Da LogP 5.70 TPSA 180.1	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL5913279 ChEMBL	P62942	8.38 ~4.2 nM	814.1 Da LogP 5.70 TPSA 180.1	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL277083 ChEMBL	P62942	8.36 ~4.4 nM	719.8 Da LogP 6.38 TPSA 139.3	2 viol.	✓ Clean	`COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2C…`
CHEMBL4283828 ChEMBL	P62942	8.35 ~4.5 nM	957.2 Da LogP 5.89 TPSA 224.5	3 viol.	✓ Clean	`COC(=O)N[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(…`
CHEMBL368142 ChEMBL	P62942	8.34 ~4.6 nM	858.1 Da LogP 5.64 TPSA 191.5	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)…`
CHEMBL5903622 ChEMBL	P62942	8.32 ~4.8 nM	595.8 Da LogP 4.77 TPSA 113.4	1 viol.	✓ Clean	`CC[C@H](Cc1ccccc1)[C@@H]1/C=C\C/C=C\C[C@@H](C)[…`
CHEMBL109950 ChEMBL	P62942	8.30 ~5.0 nM	553.7 Da LogP 6.52 TPSA 80.8	2 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1…`
CHEMBL2062149 ChEMBL	P62942	8.30 ~5.0 nM	778.0 Da LogP 3.82 TPSA 189.4	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL326881 ChEMBL	P62942	8.30 ~5.0 nM	572.7 Da LogP 6.10 TPSA 84.0	2 viol.	✓ Clean	`C=CCN(CC=C)C(=O)c1cccc([C@@H](CCc2ccccc2)OC(=O)…`
CHEMBL417192 ChEMBL	P62942	8.30 ~5.0 nM	491.7 Da LogP 5.94 TPSA 63.7	1 viol.	✓ Clean	`CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)C…`
CHEMBL4279511 ChEMBL	P62942	8.30 ~5.0 nM	990.3 Da LogP 7.75 TPSA 195.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL431360 ChEMBL	P62942	8.29 ~5.1 nM	893.1 Da LogP 6.65 TPSA 183.1	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)[C@H](OC)[C@H]2O[C@@]…`
CHEMBL293155 ChEMBL	P62942	8.28 ~5.2 nM	882.1 Da LogP 6.70 TPSA 167.4	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL320478 ChEMBL	P62942	8.26 ~5.5 nM	633.7 Da LogP 5.97 TPSA 120.8	2 viol.	✓ Clean	`CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1…`
CHEMBL266912 ChEMBL	P62942	8.25 ~5.6 nM	953.2 Da LogP 6.16 TPSA 187.7	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@…`
CHEMBL277560 ChEMBL	P62942	8.24 ~5.8 nM	707.8 Da LogP 6.23 TPSA 139.3	2 viol.	✓ Clean	`COc1ccc(CCC(OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(…`
CHEMBL435906 ChEMBL	P62942	8.24 ~5.8 nM	874.1 Da LogP 6.10 TPSA 178.4	3 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2OC(O)…`
DWT ChEMBL	P62942	8.24 ~5.8 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL5218786 ChEMBL	P62942	8.23 ~5.9 nM	828.1 Da LogP 6.35 TPSA 169.1	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL5830362 ChEMBL	P62942	8.23 ~5.9 nM	828.1 Da LogP 6.35 TPSA 169.1	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL118937 ChEMBL	P62942	8.22 ~6.0 nM	425.6 Da LogP 5.03 TPSA 54.5	1 viol.	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1ccc2cc…`
CHEMBL4283415 ChEMBL	P62942	8.22 ~6.0 nM	950.2 Da LogP 7.54 TPSA 199.3	3 viol.	✓ Clean	`CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)…`
CHEMBL170655 ChEMBL	P62942	8.21 ~6.2 nM	818.1 Da LogP 5.03 TPSA 178.4	3 viol.	✓ Clean	`C=CCO[C@@H]1CC[C@@H](/C=C(\C)[C@H]2OC(=O)[C@@H]…`
CHEMBL5219513 ChEMBL	P62942	8.19 ~6.5 nM	928.2 Da LogP 6.31 TPSA 206.4	3 viol.	✓ Clean	`CO[C@@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(…`
CHEMBL5796581 ChEMBL	P62942	8.19 ~6.5 nM	898.2 Da LogP 6.68 TPSA 197.2	3 viol.	✓ Clean	`CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=…`
CHEMBL355620 ChEMBL	P62942	8.18 ~6.6 nM	832.1 Da LogP 5.42 TPSA 178.4	3 viol.	✓ Clean	`C=CC(C)O[C@@H]1C[C@H](/C=C(\C)[C@H]2OC(=O)[C@@H…`
CHEMBL4084630 ChEMBL	P62942	8.17 ~6.8 nM	808.0 Da LogP 3.44 TPSA 198.6	2 viol.	✓ Clean	`CC[C@@H]1/C=C(\C)C(O)[C@H](C)C[C@H](OC)[C@H]2O[…`
CHEMBL4102121 ChEMBL	P62942	8.15 ~7.1 nM	446.4 Da LogP 2.77 TPSA 69.7	✓ Ro5	✓ Clean	`C=C[C@H]1CN(CCNC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=…`
RRZ ChEMBL	P62942	8.15 ~7.1 nM	447.3 Da LogP 2.63 TPSA 95.0	✓ Ro5	✓ Clean	`C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3c…`

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
ZINC12501520 ZINC	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1529498 ZINC	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417 ZINC	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1615342 ZINC	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1628119 ZINC	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC3827029 ZINC	1.000	360.5 Da LogP 2.55 TPSA 76.6	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1`
ZINC3874716 ZINC	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829 ZINC	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC138457918 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828 ZINC	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076 ZINC	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082 ZINC	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083 ZINC	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670 ZINC	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203 ZINC	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089 ZINC	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283 ZINC	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3160730 ZINC	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907 ZINC	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003 ZINC	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074 ZINC	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801 ZINC	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC2113934081 ZINC	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668 ZINC	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799 ZINC	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423 ZINC	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC2387442 ZINC	0.739	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284 ZINC	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108 ZINC	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397 ZINC	0.739	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC59545317 ZINC	0.727	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320 ZINC	0.727	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336 ZINC	0.727	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC111923988 ZINC	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CCCCC(=O)O`
ZINC117404097 ZINC	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CCCCCCC(=O)O`
ZINC117404098 ZINC	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CCCCCCC(=O)O`
ZINC14502370 ZINC	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCCC(=O)O`
ZINC14502373 ZINC	0.708	258.4 Da LogP 4.13 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCCC(=O)O`
ZINC85913299 ZINC	0.708	244.4 Da LogP 3.74 TPSA 57.5	✓ Ro5	✓ Clean	`CCCCCCCC[C@H](O)CCCCC(=O)O`

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 A0A0H3GMC8

Chemistry

ChEMBL GPI ChEMBL CHEMBL5634031 ChEMBL CHEMBL413 ChEMBL CHEMBL5935211 ChEMBL CHEMBL5275279 ChEMBL CHEMBL4449096 ChEMBL CHEMBL6063426 ChEMBL CHEMBL262778 ChEMBL CHEMBL4090599 ChEMBL CHEMBL151727 ChEMBL CHEMBL5934171 ChEMBL CHEMBL52035 ChEMBL CHEMBL5758552 ChEMBL CHEMBL5765262 ChEMBL CHEMBL5819479 ChEMBL CHEMBL5822423 ChEMBL CHEMBL5835485 ChEMBL CHEMBL5838984 ChEMBL CHEMBL5853787 ChEMBL CHEMBL5866833 ChEMBL CHEMBL5877457 ChEMBL CHEMBL5891210 ChEMBL CHEMBL5897947 ChEMBL CHEMBL5926284 ChEMBL CHEMBL5948930 ChEMBL CHEMBL5984129 ChEMBL CHEMBL5986579 ChEMBL CHEMBL5994752 ChEMBL CHEMBL2052020 ChEMBL CHEMBL303852 ChEMBL CHEMBL71458 ChEMBL CHEMBL68027 ChEMBL CHEMBL5782802 ChEMBL CHEMBL151841 ChEMBL CHEMBL33094 ChEMBL CHEMBL4276944 ChEMBL CHEMBL4280369 ChEMBL CHEMBL4287849 ChEMBL CHEMBL4291011 ChEMBL CHEMBL4291053 ChEMBL CHEMBL54189 ChEMBL CHEMBL5763714 ChEMBL CHEMBL280262 ChEMBL CHEMBL4279943 ChEMBL CHEMBL5757904 ChEMBL CHEMBL70822 ChEMBL CHEMBL8597 ChEMBL AP1 ChEMBL CHEMBL48863 ChEMBL CHEMBL50795 ChEMBL CHEMBL437064 ChEMBL CHEMBL263776 ChEMBL CHEMBL170544 ChEMBL CHEMBL303180 ChEMBL CHEMBL312157 ChEMBL CHEMBL299136 ChEMBL CHEMBL150120 ChEMBL CHEMBL2058796 ChEMBL CHEMBL300752 ChEMBL CHEMBL423033 ChEMBL CHEMBL4281041 ChEMBL CHEMBL295372 ChEMBL CHEMBL432484 ChEMBL CHEMBL140442 ChEMBL CHEMBL405104 ChEMBL RAD ChEMBL CHEMBL419817 ChEMBL CHEMBL216404 ChEMBL CHEMBL266848 ChEMBL CHEMBL5218737 ChEMBL CHEMBL51516 ChEMBL CHEMBL5220794 ChEMBL CHEMBL5913279 ChEMBL CHEMBL277083 ChEMBL CHEMBL4283828 ChEMBL CHEMBL368142 ChEMBL CHEMBL5903622 ChEMBL CHEMBL109950 ChEMBL CHEMBL2062149 ChEMBL CHEMBL326881 ChEMBL CHEMBL417192 ChEMBL CHEMBL4279511 ChEMBL CHEMBL431360 ChEMBL CHEMBL293155 ChEMBL CHEMBL320478 ChEMBL CHEMBL266912 ChEMBL CHEMBL277560 ChEMBL CHEMBL435906 ChEMBL DWT ChEMBL CHEMBL5218786 ChEMBL CHEMBL5830362 ChEMBL CHEMBL118937 ChEMBL CHEMBL4283415 ChEMBL CHEMBL170655 ChEMBL CHEMBL5219513 ChEMBL CHEMBL5796581 ChEMBL CHEMBL355620 ChEMBL CHEMBL4084630 ChEMBL CHEMBL4102121 ChEMBL RRZ