Protein profile

PA3883

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA3883 Structure source: AlphaFold UniProt Q9HXC9

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Amino acids 276

Annotations 1

Features 28

PDB binders 10

Druggability 0.691

Overview

Basic information about this protein and its source genome.

Accession: PA3883
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3883
Status: annotated
Amino acids: 276
Structure source: AlphaFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 42.727
Human E-value: 7.42e-11
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.691

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSQPVAFVTGCSSGIGRALADAFQRAGYRVWASARKEDDVRALAEAGFQAVQLDVNDAAALARLAEELGVEAAGLDVLVNNAGYGAMGPLLDGGVEAMRRQFETNVFAVVGVTRALFPLLRRKSGLVVNVGSVSGVLVTPFAGAYCASKAAVHALSDALRLELAPFGVEVLEVQPGAIASNFGASASREMDSVVDERSPWWPLRRQIQARAAASQDNPTSAEDFARQLLAAVQRRPRPPLVRIGNGSRALPALARWLPRGLLERLLKKRFGLDTRL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
4	254	Gene3D	G3DSA:3.40.50.720	-
2	273	PANTHER	PTHR44169	NADPH-DEPENDENT 1-ACYLDIHYDROXYACETONE PHOSPHATE REDUCTASE
132	160	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
132	160	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
5	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
119	135	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
119	135	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
145	164	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
145	164	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
166	183	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
166	183	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
5	22	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
5	22	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
73	84	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
73	84	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
4	236	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
4	236	InterPro	IPR036291	NAD(P)-binding domain superfamily
21	276	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	244	CDD	cd05374	17beta-HSD-like_SDR_c
125	133	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
125	133	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
145	164	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
73	84	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
5	188	Pfam	PF00106	short chain dehydrogenase
5	188	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region

3D Structure

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

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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 PA3883	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
1				0.691
3				0.281

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.

160 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
5SD	1QYW	P14061	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([…`
AND	3DHE	P14061	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(…`
AOM	3KM0	P14061	292.5 Da LogP 3.75 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4…`
ASD	1QYX	P14061	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]…`
DHT	1DHT	P14061	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([…`
EM9	6DTP	P14061	560.3 Da LogP 8.21 TPSA 60.8	2 viol.	✓ Clean	`CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3…`
EQI	1EQU	P14061	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O`
EST	1A27	P14061	272.4 Da LogP 3.61 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H…`
F0A	6CGC	P14061	435.6 Da LogP 4.19 TPSA 92.8	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H…`
TES	1JTV	P14061	288.4 Da LogP 3.88 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=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
CHEMBL4293115	P37059	9.49	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)cc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL441687	P80365	9.40	822.9 Da LogP 2.25 TPSA 267.0	3 viol.	✓ Clean	`CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H…`
CHEMBL4295076	P37059	9.20	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2O)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4276934	P37059	9.07	334.3 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4585585	P37059	9.00	521.5 Da LogP 6.02 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1NS(…`
CHEMBL4284771	P37059	8.96	350.3 Da LogP 4.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(O)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4293119	P37059	8.96	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1`
CBW	P80365	8.92	470.7 Da LogP 6.41 TPSA 74.6	1 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…`
CHEMBL4092593	P37059	8.85	370.3 Da LogP 5.05 TPSA 37.3	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(F)cc2F)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4283199	P37059	8.74	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1`
CHEMBL4276985	P37059	8.66	385.3 Da LogP 4.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc(F)c1F`
CHEMBL4290218	P37059	8.64	392.4 Da LogP 5.39 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc…`
CHEMBL4291052	P37059	8.64	364.3 Da LogP 4.78 TPSA 46.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1`
CHEMBL4291714	P37059	8.59	384.8 Da LogP 5.13 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(Cl)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL3629589	P37059	8.57	475.5 Da LogP 4.16 TPSA 101.3	✓ Ro5	✓ Clean	`Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4c(F)ccc(O…`
CHEMBL4286141	P37059	8.57	368.3 Da LogP 4.61 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(O)c(F)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4459887	P51658	8.57	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4574253	P51658	8.57	470.0 Da LogP 5.81 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1cc…`
CHEMBL1269273	P80365	8.54	541.8 Da LogP 6.75 TPSA 83.9	2 viol.	✓ Clean	`CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[…`
CHEMBL4443578	P37059	8.54	525.5 Da LogP 5.85 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(F)c(NS(=O)(=O)c3ccc(F)cc3)c2)s…`
CHEMBL5080299	P14061	8.54	335.4 Da LogP 4.85 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1ccc(-c2cc(C)c(O)c(C)c2)o1`
CHEMBL373257	P80365	8.52	497.5 Da LogP 6.23 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F…`
HYC	P14061	8.52	677.8 Da LogP 4.54 TPSA 186.1	2 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]…`
J3Z	P14061	8.52	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O`
CHEMBL4286097	P37059	8.51	385.4 Da LogP 5.32 TPSA 50.2	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc3cccnc3c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL5440157	P14061	8.49	430.5 Da LogP 3.44 TPSA 123.1	✓ Ro5	✓ Clean	`Cc1ccc(OS(N)(=O)=O)cc1N(C)C(=O)c1ccc(-c2cc(C)c(…`
CHEMBL4277596	P37059	8.47	365.3 Da LogP 4.06 TPSA 83.6	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1O`
CHEMBL4450450	P37059	8.44	427.4 Da LogP 4.14 TPSA 83.5	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3…`
CHEMBL3629588	P37059	8.43	472.5 Da LogP 4.83 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1c(…`
CHEMBL4282320	P37059	8.42	373.4 Da LogP 5.25 TPSA 53.1	1 viol.	✓ Clean	`O=C(c1ccc(-c2ccc3cc[nH]c3c2)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4279043	P37059	8.40	349.3 Da LogP 4.35 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1`
CHEMBL4088890	P37059	8.39	411.4 Da LogP 3.21 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccccc1-c1ccc(C(=O)c2c(F)ccc(O)c2F)…`
CHEMBL4519484	P37059	8.39	493.5 Da LogP 4.30 TPSA 101.3	✓ Ro5	✓ Clean	`Cn1cnc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL4278956	P37059	8.36	364.3 Da LogP 4.26 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(CO)c2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL4282780	P37059	8.35	391.4 Da LogP 4.73 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2…`
CHEMBL4439604	P37059	8.32	453.5 Da LogP 4.67 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1cc(F)…`
CHEMBL1271410	P80365	8.31	536.2 Da LogP 6.99 TPSA 75.6	2 viol.	✓ Clean	`CON[C@@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@…`
CHEMBL1277801	P14061	8.30	330.8 Da LogP 4.71 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(Cl)c2)s1`
CHEMBL4289526	P37059	8.28	374.3 Da LogP 4.65 TPSA 66.0	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc3[nH]cnc3c2)s1)c1cc(F)c(F)c(O)c…`
CHEMBL4277362	P37059	8.27	377.3 Da LogP 3.87 TPSA 80.4	✓ Ro5	✓ Clean	`NC(=O)c1cccc(-c2ccc(C(=O)c3cc(O)c(F)c(F)c3F)s2)…`
CHEMBL4280913	P37059	8.27	349.3 Da LogP 4.35 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1`
CHEMBL4576023	P37059	8.26	543.5 Da LogP 5.99 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cc(F)c(F)c(NS(=O)(=O)c3ccc(F)cc3)c…`
CHEMBL4464314	P51658	8.25	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)…`
CHEMBL4288656	P37059	8.24	385.3 Da LogP 4.63 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c(F)cc1F`
CHEMBL1277617	P14061	8.22	314.3 Da LogP 4.20 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2F)s1`
CHEMBL3629587	P37059	8.22	539.5 Da LogP 6.45 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL4292504	P37059	8.22	363.4 Da LogP 4.66 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1`
CHEMBL4455556	P37059	8.22	490.5 Da LogP 4.96 TPSA 96.4	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc…`
CHEMBL4546082	P51658	8.21	523.9 Da LogP 6.22 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)s1)…`
CHEMBL4278851	P37059	8.20	335.3 Da LogP 4.16 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccnc2)s1)c1cc(F)c(F)c(O)c1F`
CHEMBL3629590	P37059	8.19	435.5 Da LogP 4.53 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)C3CC3)c2)s1)c1c(F)c…`
CHEMBL4063985	P37059	8.19	380.8 Da LogP 5.30 TPSA 57.5	1 viol.	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(Cl)c1O`
CHEMBL4101264	P37059	8.15	360.4 Da LogP 4.95 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc(C)c1O`
CHEMBL4288245	P37059	8.15	379.4 Da LogP 4.36 TPSA 72.5	✓ Ro5	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1N`
CHEMBL4103524	P37059	8.14	394.8 Da LogP 5.60 TPSA 46.5	1 viol.	✓ Clean	`COc1c(C)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL1761313	P80365	8.12	455.5 Da LogP 4.92 TPSA 64.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C…`
CHEMBL256777	P14061	8.12	271.4 Da LogP 3.47 TPSA 30.7	✓ Ro5	✓ Clean	`C1CCc2nnc(C34CC5CC(CC(C5)C3)C4)n2CC1`
CHEMBL5193698	P14061	8.12	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1cc(F)ccc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1`
CHEMBL1277708	P14061	8.10	310.4 Da LogP 4.37 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O`
CHEMBL3629591	P37059	8.10	449.5 Da LogP 4.84 TPSA 83.5	✓ Ro5	✓ Clean	`Cc1cc(NS(=O)(=O)C2CC2)cc(-c2ccc(C(=O)c3c(F)ccc(…`
CHEMBL4529443	P51658	8.10	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F…`
CHEMBL5076534	P14061	8.09	321.4 Da LogP 4.55 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1cc(-c2ccc(C(=O)N(C)c3ccccc3C)o2)ccc1O`
CHEMBL4080385	P37059	8.05	352.3 Da LogP 4.91 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccc(F)cc2F)s1)c1c(F)ccc(O)c1F`
CHEMBL4082298	P37059	8.05	461.9 Da LogP 4.93 TPSA 77.2	✓ Ro5	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1C…`
CHEMBL4287316	P37059	8.05	367.3 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)ccc1F`
CHEMBL4538007	P51658	8.05	488.0 Da LogP 5.95 TPSA 83.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)s1)c1c(…`
CHEMBL4294197	P37059	8.04	349.3 Da LogP 4.35 TPSA 63.3	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1`
CHEMBL4556587	P37059	8.02	431.7 Da LogP 6.46 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(F)ccc(O)c3Cl)s2)cc1…`
CHEMBL383970	P37059	8.00	381.5 Da LogP 4.60 TPSA 40.5	✓ Ro5	✓ Clean	`CN1C(=O)C[C@H](c2ccccc2F)[C@@H]1[C@H](O)c1ccc(-…`
CHEMBL4099360	P37059	8.00	350.8 Da LogP 5.28 TPSA 37.3	1 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(Cl)c2)s1)c1c(F)ccc(O)c1F`
CHEMBL4286742	P37059	8.00	391.4 Da LogP 4.73 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)…`
CHEMBL4289240	P37059	8.00	363.4 Da LogP 4.66 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1N`
CHEMBL4457145	P51658	8.00	503.5 Da LogP 5.88 TPSA 83.5	2 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)…`
CHEMBL4474456	P37059	8.00	521.5 Da LogP 6.02 TPSA 83.5	2 viol.	✓ Clean	`Cc1c(NS(=O)(=O)c2ccc(F)cc2)cccc1-c1ccc(C(=O)c2c…`
CHEMBL597481	P80365	8.00	436.6 Da LogP 4.82 TPSA 69.6	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C(CC(=O)O)CC21CCN(C(=O)NC2C3CC4CC(C…`
CHEMBL1689172	P80365	7.96	554.7 Da LogP 6.18 TPSA 122.5	2 viol.	✓ Clean	`CC1(C)[C@@H](Oc2noc(=O)[nH]2)CC[C@]2(C)[C@H]3C(…`
CHEMBL1689280	P80365	7.96	512.7 Da LogP 5.68 TPSA 86.7	2 viol.	✓ Clean	`CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O…`
CHEMBL4060257	P37059	7.96	507.0 Da LogP 4.65 TPSA 81.1	1 viol.	Alert	`CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s…`
CHEMBL4062959	P37059	7.96	380.8 Da LogP 5.29 TPSA 46.5	1 viol.	✓ Clean	`COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl`
CHEMBL4289569	P37059	7.96	419.2 Da LogP 5.78 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1ccc(-c2cc(Cl)c(O)c(Cl)c2)s1)c1cc(F)c(F)c(…`
CHEMBL5429832	P14061	7.96	430.5 Da LogP 3.44 TPSA 123.1	✓ Ro5	✓ Clean	`Cc1cc(OS(N)(=O)=O)ccc1N(C)C(=O)c1ccc(-c2cc(C)c(…`
CHEMBL4552641	P51658	7.94	557.5 Da LogP 6.59 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2…`
CHEMBL3629593	P14061	7.92	449.6 Da LogP 5.46 TPSA 83.5	1 viol.	✓ Clean	`Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cccc(O)c4…`
CHEMBL3629595	P14061	7.92	270.3 Da LogP 3.54 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1cc2ccc(O)cc2s1`
CHEMBL5193038	P14061	7.92	324.4 Da LogP 4.10 TPSA 53.4	✓ Ro5	✓ Clean	`Cc1ccccc1N(C)C(=O)c1csc(-c2ccc(O)cc2)n1`
CHEMBL5197362	P14061	7.92	325.3 Da LogP 4.38 TPSA 53.7	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1`
CHEMBL2170747	P14061	7.89	322.3 Da LogP 3.24 TPSA 82.5	✓ Ro5	✓ Clean	`O=C(Nc1nc2ccc(O)cc2s1)c1c(F)ccc(O)c1F`
CHEMBL2170753	P14061	7.89	289.3 Da LogP 3.08 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(c1nc2ccc(O)cc2s1)c1cc(O)ccc1F`
CHEMBL3629586	P37059	7.89	555.5 Da LogP 6.33 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)c…`
CHEMBL4102153	P37059	7.86	429.4 Da LogP 3.35 TPSA 106.7	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2…`
CHEMBL257010	P14061	7.85	362.5 Da LogP 4.73 TPSA 49.4	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)N2CCC[C@H]3CCCC[C@@H]32)c1)c1c…`
CHEMBL4450585	P51658	7.85	652.4 Da LogP 7.23 TPSA 92.7	2 viol.	✓ Clean	`O=C(c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F…`
CHEMBL1269877	P80365	7.84	536.2 Da LogP 6.99 TPSA 75.6	2 viol.	✓ Clean	`CON[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@]…`
CHEMBL1080107	P14061	7.82	388.6 Da LogP 5.99 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4cc(CCc5ccccc5)c(O)cc4CC[C@H]3…`
CHEMBL1689282	P80365	7.82	583.8 Da LogP 5.94 TPSA 125.7	2 viol.	✓ Clean	`CN(O)C(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O…`
CHEMBL4454887	P37059	7.82	431.7 Da LogP 6.46 TPSA 46.5	1 viol.	✓ Clean	`COc1c(Cl)cc(-c2ccc(C(=O)c3c(Cl)ccc(O)c3F)s2)cc1…`
CHEMBL4459275	P51658	7.82	514.5 Da LogP 5.44 TPSA 107.3	2 viol.	✓ Clean	`N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c…`
CHEMBL4462505	P51658	7.82	507.5 Da LogP 5.71 TPSA 83.5	2 viol.	✓ Clean	`O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)s1)c…`
CHEMBL1277710	P14061	7.80	364.3 Da LogP 5.08 TPSA 57.5	1 viol.	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(C(F)(F)F)c2)s1`
CHEMBL1277709	P14061	7.77	314.3 Da LogP 4.20 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)c(F)c2)s1`

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
ZINC100031739	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC12342	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC1319510	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC13509425	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC13513933	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC13535725	1.000	284.2 Da LogP 2.81 TPSA 104.0	✓ Ro5	✓ Clean	`O=c1c2c(O)cc(O)cc2oc2oc3cc(O)ccc3c12`
ZINC13547862	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(…`
ZINC16890045	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC173985	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@@]43…`
ZINC1857626810	1.000	256.3 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O`
ZINC2116247	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4…`
ZINC2287	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC253497764	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC253498271	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C…`
ZINC253617314	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]43C…`
ZINC31991	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC3201369	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC3201371	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CCC2=O`
ZINC35052114	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
ZINC3844007	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(…`
ZINC3869607	1.000	256.3 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O`
ZINC3869608	1.000	256.3 Da LogP 2.70 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O`
ZINC3869898	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869899	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2…`
ZINC3869900	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC2=O`
ZINC3872469	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC3881403	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC3881426	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O`
ZINC394228	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C…`
ZINC4026004	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C…`
ZINC4026005	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC4026006	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC402897	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O`
ZINC402898	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC402899	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@H]1CCC2=O`
ZINC403848	1.000	268.4 Da LogP 3.74 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O`
ZINC4081985	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C…`
ZINC4081988	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C…`
ZINC4096200	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)…`
ZINC4175375	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4CC(=O)CC[C@@]43C)…`
ZINC4521756	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CCC2=O`
ZINC518473	1.000	270.4 Da LogP 3.82 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CCC…`
ZINC5186662	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC519267	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@]43C)…`
ZINC56472	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1`
ZINC56474	1.000	302.4 Da LogP 3.57 TPSA 80.9	✓ Ro5	Alert	`C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1`
ZINC58508851	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)…`
ZINC595364	1.000	401.9 Da LogP 3.32 TPSA 79.4	✓ Ro5	✓ Clean	`CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1`
ZINC8612467	1.000	330.5 Da LogP 3.69 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(…`
ZINC9212438	1.000	288.4 Da LogP 4.17 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CC(=O)CC[C@@]43C…`

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.