FAIRMol

KB_chagas_219

ID 601

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: FC(F)(F)c1cc([C@@H]2CCC[N@H+](Cc3c[nH]c4ccccc34)C2)nc2ncnn12

Formula: C20H20F3N6+ | MW: 401.4160000000001

LogP: 2.5869 | TPSA: 63.31

HBA/HBD: 3/2 | RotB: 3

InChIKey: KLCKYRDSNREZTL-CYBMUJFWSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Pipecolinyl ring Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×5 H-bond donor ×2 Gatekeeper aromatic

Functional group

Trifluoromethyl Fluorine ×3

Ring system

Benzene Indole Piperidine Pyrimidine Pyrrole Isoindole Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.895794-
DOCK_BASE_INTER_RANK-0.783490-
DOCK_BASE_INTER_RANK-0.968212-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK4.829760-
DOCK_FINAL_RANK3.685830-
DOCK_FINAL_RANK5.642420-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.649510-
DOCK_MAX_CLASH_OVERLAP0.653087-
DOCK_MAX_CLASH_OVERLAP0.649481-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK3.833725-
DOCK_PRE_RANK2.729563-
DOCK_PRE_RANK4.739988-
DOCK_PRIMARY_POSE_ID3976-
DOCK_PRIMARY_POSE_ID15807-
DOCK_PRIMARY_POSE_ID23460-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:THR180;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_SCAFFOLDc1ccc2c(C[NH+]3CCCC(c4ccn5ncnc5n4)C3)c[nH]c2c1-
DOCK_SCAFFOLDc1ccc2c(C[NH+]3CCCC(c4ccn5ncnc5n4)C3)c[nH]c2c1-
DOCK_SCAFFOLDc1ccc2c(C[NH+]3CCCC(c4ccn5ncnc5n4)C3)c[nH]c2c1-
DOCK_SCORE-23.441300-
DOCK_SCORE-21.347800-
DOCK_SCORE-27.515800-
DOCK_SCORE_INTER-25.978000-
DOCK_SCORE_INTER-22.721200-
DOCK_SCORE_INTER-28.078200-
DOCK_SCORE_INTER_KCAL-6.204741-
DOCK_SCORE_INTER_KCAL-5.426868-
DOCK_SCORE_INTER_KCAL-6.706366-
DOCK_SCORE_INTER_NORM-0.895794-
DOCK_SCORE_INTER_NORM-0.783490-
DOCK_SCORE_INTER_NORM-0.968212-
DOCK_SCORE_INTRA2.536750-
DOCK_SCORE_INTRA1.373420-
DOCK_SCORE_INTRA0.562373-
DOCK_SCORE_INTRA_KCAL0.605893-
DOCK_SCORE_INTRA_KCAL0.328036-
DOCK_SCORE_INTRA_KCAL0.134321-
DOCK_SCORE_INTRA_NORM0.087474-
DOCK_SCORE_INTRA_NORM0.047359-
DOCK_SCORE_INTRA_NORM0.019392-
DOCK_SCORE_KCAL-5.598861-
DOCK_SCORE_KCAL-5.098837-
DOCK_SCORE_KCAL-6.572039-
DOCK_SCORE_NORM-0.808320-
DOCK_SCORE_NORM-0.736130-
DOCK_SCORE_NORM-0.948820-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FORMULAC20H20F3N6+-
DOCK_SOURCE_FORMULAC20H20F3N6+-
DOCK_SOURCE_FORMULAC20H20F3N6+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.586900-
DOCK_SOURCE_LOGP2.586900-
DOCK_SOURCE_LOGP2.586900-
DOCK_SOURCE_MW401.416000-
DOCK_SOURCE_MW401.416000-
DOCK_SOURCE_MW401.416000-
DOCK_SOURCE_NAMEKB_chagas_219-
DOCK_SOURCE_NAMEKB_chagas_219-
DOCK_SOURCE_NAMEKB_chagas_219-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA63.310000-
DOCK_SOURCE_TPSA63.310000-
DOCK_SOURCE_TPSA63.310000-
DOCK_STRAIN_DELTA28.600584-
DOCK_STRAIN_DELTA27.937779-
DOCK_STRAIN_DELTA27.040547-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT12-
EXACT_MASS401.16960572009003Da
FORMULAC20H20F3N6+-
HBA3-
HBD2-
LOGP2.5869-
MOL_WEIGHT401.4160000000001g/mol
QED_SCORE0.5547948779170385-
ROTATABLE_BONDS3-
TPSA63.31A^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
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 3.685830007438107 -21.3478 14 0.67 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 4.829759646965331 -23.4413 17 0.85 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 4
native pose available
 5.642420428827188 -27.5158 15 0.94 - Best pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
610 3.685830007438107 -0.78349 -21.3478 1 14 14 0.67 0.14 0.17 0.17 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 27.9 Open pose
611 4.253822098757453 -0.915901 -20.5087 2 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 42.9 Open pose
609 6.648353536283175 -0.810897 -21.4296 3 18 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 27.0 Open pose
612 58.58688435153984 -0.788018 -20.9791 4 14 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
T03 — T03 6 poses · report dockmulti_91311c650f2e_T03
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
658 4.829759646965331 -0.895794 -23.4413 3 18 17 0.85 0.43 0.40 0.40 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 28.6 Open pose
660 5.405550788053735 -0.902247 -25.0535 3 17 16 0.80 0.43 0.40 0.40 - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 22.9 Open pose
655 6.424708590057821 -0.69937 -20.2487 4 14 13 0.65 0.14 0.20 0.20 - no geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 27.8 Open pose
656 4.6332790285428604 -0.797937 -25.2024 2 17 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 25.1 Open pose
659 9.083079902099815 -0.792502 -21.3437 2 15 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 26.6 Open pose
657 56.39554267184754 -0.809609 -22.3018 3 13 10 0.50 0.29 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
T12 — T12 4 poses · report dockmulti_91311c650f2e_T12
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
517 5.642420428827188 -0.968212 -27.5158 8 18 15 0.94 0.50 0.60 0.60 - no geometry warning; 9 clashes; 12 protein contact clashes; high strain Δ 27.0 Open pose
516 5.833239843107243 -0.723314 -17.6416 4 14 11 0.69 0.25 0.30 0.30 - no geometry warning; 10 clashes; 10 protein contact clashes; high strain Δ 32.8 Open pose
515 7.9523074677618 -0.809152 -21.8125 7 18 13 0.81 0.08 0.20 0.30 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 40.6 Open pose
514 56.276562015427785 -0.775938 -22.1362 6 16 13 0.81 0.33 0.40 0.50 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.