FAIRMol

KB_HAT_8

ID 227

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (34)
2D structure

SMILES: O=c1ccc2ccc(F)c3c2n1C[C@H]3C[N@H+]1CC[N@@H+](C[C@H](O)c2cc3c(cn2)OCS3)CC1

Formula: C24H27FN4O3S+2 | MW: 470.57000000000033

LogP: -0.40819999999999834 | TPSA: 73.23

HBA/HBD: 5/3 | RotB: 5

InChIKey: SNTLNXLEMNIQBQ-APWZRJJASA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor O Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic

Functional group

Alcohol Fluorine Aryl ether Sulfide Ether

Ring system

Benzene Pyridine ×2 Quinoline Piperazine Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.815431-
DOCK_BASE_INTER_RANK-0.614734-
DOCK_BASE_INTER_RANK-0.625048-
DOCK_BASE_INTER_RANK-0.738616-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.888307-
DOCK_FINAL_RANK5.455477-
DOCK_FINAL_RANK4.621119-
DOCK_FINAL_RANK6.908744-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656900-
DOCK_MAX_CLASH_OVERLAP0.656510-
DOCK_MAX_CLASH_OVERLAP0.656971-
DOCK_MAX_CLASH_OVERLAP0.656940-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.868822-
DOCK_PRE_RANK4.195301-
DOCK_PRE_RANK4.171572-
DOCK_PRE_RANK4.512382-
DOCK_PRIMARY_POSE_ID554-
DOCK_PRIMARY_POSE_ID18037-
DOCK_PRIMARY_POSE_ID20864-
DOCK_PRIMARY_POSE_ID50297-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCAFFOLDO=c1ccc2cccc3c2n1CC3C[NH+]1CC[NH+](CCc2cc3c(cn2)OCS3)CC1-
DOCK_SCORE-25.782300-
DOCK_SCORE-16.100000-
DOCK_SCORE-18.017700-
DOCK_SCORE-20.864900-
DOCK_SCORE_INTER-26.909200-
DOCK_SCORE_INTER-20.286200-
DOCK_SCORE_INTER-20.626600-
DOCK_SCORE_INTER-24.374300-
DOCK_SCORE_INTER_KCAL-6.427155-
DOCK_SCORE_INTER_KCAL-4.845278-
DOCK_SCORE_INTER_KCAL-4.926581-
DOCK_SCORE_INTER_KCAL-5.821704-
DOCK_SCORE_INTER_NORM-0.815431-
DOCK_SCORE_INTER_NORM-0.614734-
DOCK_SCORE_INTER_NORM-0.625048-
DOCK_SCORE_INTER_NORM-0.738616-
DOCK_SCORE_INTRA1.126870-
DOCK_SCORE_INTRA4.186180-
DOCK_SCORE_INTRA2.608850-
DOCK_SCORE_INTRA3.509470-
DOCK_SCORE_INTRA_KCAL0.269148-
DOCK_SCORE_INTRA_KCAL0.999852-
DOCK_SCORE_INTRA_KCAL0.623113-
DOCK_SCORE_INTRA_KCAL0.838223-
DOCK_SCORE_INTRA_NORM0.034148-
DOCK_SCORE_INTRA_NORM0.126854-
DOCK_SCORE_INTRA_NORM0.079056-
DOCK_SCORE_INTRA_NORM0.106348-
DOCK_SCORE_KCAL-6.157999-
DOCK_SCORE_KCAL-3.845421-
DOCK_SCORE_KCAL-4.303456-
DOCK_SCORE_KCAL-4.983498-
DOCK_SCORE_NORM-0.781283-
DOCK_SCORE_NORM-0.487880-
DOCK_SCORE_NORM-0.545992-
DOCK_SCORE_NORM-0.632269-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_FORMULAC24H27FN4O3S+2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_LOGP-0.408200-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_MW470.570000-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_NAMEKB_HAT_8-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_SOURCE_TPSA73.230000-
DOCK_STRAIN_DELTA28.991408-
DOCK_STRAIN_DELTA33.002924-
DOCK_STRAIN_DELTA19.492452-
DOCK_STRAIN_DELTA51.939375-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT21-
EXACT_MASS470.17769278418Da
FORMULAC24H27FN4O3S+2-
HBA5-
HBD3-
LOGP-0.40819999999999834-
MOL_WEIGHT470.57000000000033g/mol
QED_SCORE0.47316624370118915-
ROTATABLE_BONDS5-
TPSA73.23A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T11 T11 dockmulti_91311c650f2e_T11 10
native pose available
 4.62111867387977 -18.0177 13 0.72 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 10
native pose available
 4.888306548300678 -25.7823 15 0.71 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 6
native pose available
 5.455476766786327 -16.1 13 0.76 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 8
native pose available
 6.908744065548152 -20.8649 12 0.86 - Best pose
T11 — T11 10 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
348 4.62111867387977 -0.625048 -18.0177 3 14 13 0.72 0.40 0.40 0.50 - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 19.5 Open pose
344 5.268179931257915 -0.684688 -23.034 1 17 12 0.67 0.20 0.20 0.25 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 21.8 Open pose
343 6.558868999721453 -0.753427 -23.3563 4 17 13 0.72 0.20 0.20 0.50 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 19.0 Open pose
350 6.860928611578672 -0.712356 -21.7385 4 15 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
347 6.9189045774141675 -0.731957 -22.7759 6 9 9 0.50 0.40 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 29.1 Open pose
349 9.583580602551018 -0.752834 -22.952 4 15 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 20.4 Open pose
345 9.592975765744228 -0.742591 -20.4863 6 15 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
341 9.610634099535957 -0.698169 -19.131 5 16 15 0.83 0.40 0.40 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 37.0 Open pose
342 11.005474894262527 -0.80622 -24.9219 6 15 14 0.78 0.40 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 4 protein clashes; high strain Δ 27.5 Open pose
346 59.52088179250364 -0.604763 -13.6876 5 14 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 14 clashes; 3 protein clashes Open pose
T02 — T02 10 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
554 4.888306548300678 -0.815431 -25.7823 2 18 15 0.71 0.20 0.20 0.40 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 29.0 Open pose
550 5.278896524404712 -0.770531 -24.0001 5 15 14 0.67 0.00 0.00 0.20 - no geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 22.9 Open pose
548 5.418159880367256 -0.795708 -23.3938 3 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 31.7 Open pose
552 5.766270949722895 -0.808556 -22.5857 3 17 13 0.62 0.20 0.20 0.20 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 35.3 Open pose
547 5.376962558309564 -0.784087 -21.5783 2 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.5 Open pose
556 5.6149865251251665 -0.855497 -24.2089 4 18 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 14.7 Open pose
555 5.873162072462248 -0.77551 -22.2854 2 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 15.0 Open pose
549 7.66200583623207 -0.799504 -23.469 5 15 14 0.67 0.00 0.00 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 28.0 Open pose
553 8.082246327877447 -0.884313 -26.8946 3 18 15 0.71 0.40 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 41.9 Open pose
551 57.09897515565464 -0.781121 -19.9811 2 19 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T10 — T10 6 poses · report dockmulti_91311c650f2e_T10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
231 5.455476766786327 -0.614734 -16.1 5 13 13 0.76 0.31 0.36 0.45 - no geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 33.0 Open pose
229 6.8286838691706055 -0.771575 -18.3463 8 12 12 0.71 0.54 0.45 0.45 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 27.4 Open pose
233 7.793463594810259 -0.69107 -17.152 7 13 13 0.76 0.46 0.36 0.36 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 36.2 Open pose
232 9.054927947763725 -0.55082 -16.2768 7 13 13 0.76 0.54 0.45 0.45 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
228 11.063281340282565 -0.578952 -11.4221 5 15 14 0.82 0.38 0.36 0.36 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 30.7 Open pose
230 57.94181228550869 -0.53896 -10.3899 5 12 12 0.71 0.38 0.36 0.36 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
T21 — T21 8 poses · report dockmulti_91311c650f2e_T21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
441 6.908744065548152 -0.738616 -20.8649 8 15 12 0.86 0.42 0.44 0.50 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 51.9 Open pose
436 7.227923171476903 -0.696638 -21.7076 7 14 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 23.2 Open pose
439 7.246999377602321 -0.689745 -17.5784 9 16 12 0.86 0.42 0.44 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 34.8 Open pose
435 9.040186715261184 -0.821569 -23.7959 9 15 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.5 Open pose
437 9.127682550424083 -0.776182 -22.7889 9 15 13 0.93 0.50 0.56 0.62 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 24.3 Open pose
434 9.2043726034828 -0.809986 -26.0624 8 15 12 0.86 0.50 0.44 0.50 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
440 9.558415785045316 -0.802777 -25.1953 10 17 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 40.7 Open pose
438 58.07487625695291 -0.792419 -23.6496 7 15 12 0.86 0.42 0.44 0.50 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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