FAIRMol

KB_chagas_112

ID 48

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: Cc1cccc(N2CCC[N@H+](Cc3c[nH]c4ccccc34)CC2)n1

Formula: C20H25N4+ | MW: 321.44800000000004

LogP: 2.1665199999999993 | TPSA: 36.36

HBA/HBD: 2/2 | RotB: 3

InChIKey: KNLBYRQBNFKUFN-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern P-gp efflux flag Clear highlight

Bio motif

H-bond acceptor N ×3 H-bond donor ×2 Gatekeeper aromatic P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene Indole Pyridine Pyrrole Isoindole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.925631-
DOCK_BASE_INTER_RANK-0.982777-
DOCK_BASE_INTER_RANK-0.932820-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK3.111026-
DOCK_FINAL_RANK3.126789-
DOCK_FINAL_RANK2.623738-
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:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER141-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.655842-
DOCK_MAX_CLASH_OVERLAP0.656577-
DOCK_MAX_CLASH_OVERLAP0.656573-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK2.494089-
DOCK_PRE_RANK2.736265-
DOCK_PRE_RANK1.515275-
DOCK_PRIMARY_POSE_ID778-
DOCK_PRIMARY_POSE_ID9039-
DOCK_PRIMARY_POSE_ID42663-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(N2CCC[NH+](Cc3c[nH]c4ccccc34)CC2)nc1-
DOCK_SCAFFOLDc1ccc(N2CCC[NH+](Cc3c[nH]c4ccccc34)CC2)nc1-
DOCK_SCAFFOLDc1ccc(N2CCC[NH+](Cc3c[nH]c4ccccc34)CC2)nc1-
DOCK_SCORE-21.429300-
DOCK_SCORE-23.524700-
DOCK_SCORE-24.023800-
DOCK_SCORE_INTER-22.215100-
DOCK_SCORE_INTER-23.586700-
DOCK_SCORE_INTER-22.387700-
DOCK_SCORE_INTER_KCAL-5.305988-
DOCK_SCORE_INTER_KCAL-5.633589-
DOCK_SCORE_INTER_KCAL-5.347213-
DOCK_SCORE_INTER_NORM-0.925631-
DOCK_SCORE_INTER_NORM-0.982777-
DOCK_SCORE_INTER_NORM-0.932820-
DOCK_SCORE_INTRA0.785864-
DOCK_SCORE_INTRA0.061978-
DOCK_SCORE_INTRA-1.636160-
DOCK_SCORE_INTRA_KCAL0.187700-
DOCK_SCORE_INTRA_KCAL0.014803-
DOCK_SCORE_INTRA_KCAL-0.390790-
DOCK_SCORE_INTRA_NORM0.032744-
DOCK_SCORE_INTRA_NORM0.002582-
DOCK_SCORE_INTRA_NORM-0.068173-
DOCK_SCORE_KCAL-5.118303-
DOCK_SCORE_KCAL-5.618780-
DOCK_SCORE_KCAL-5.737989-
DOCK_SCORE_NORM-0.892887-
DOCK_SCORE_NORM-0.980195-
DOCK_SCORE_NORM-1.000990-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC20H25N4+-
DOCK_SOURCE_FORMULAC20H25N4+-
DOCK_SOURCE_FORMULAC20H25N4+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.166520-
DOCK_SOURCE_LOGP2.166520-
DOCK_SOURCE_LOGP2.166520-
DOCK_SOURCE_MW321.448000-
DOCK_SOURCE_MW321.448000-
DOCK_SOURCE_MW321.448000-
DOCK_SOURCE_NAMEKB_chagas_112-
DOCK_SOURCE_NAMEKB_chagas_112-
DOCK_SOURCE_NAMEKB_chagas_112-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA36.360000-
DOCK_SOURCE_TPSA36.360000-
DOCK_SOURCE_TPSA36.360000-
DOCK_STRAIN_DELTA22.282280-
DOCK_STRAIN_DELTA18.508740-
DOCK_STRAIN_DELTA30.474375-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT18-
EXACT_MASS321.20737322009Da
FORMULAC20H25N4+-
HBA2-
HBD2-
LOGP2.1665199999999993-
MOL_WEIGHT321.44800000000004g/mol
QED_SCORE0.7755484830531909-
ROTATABLE_BONDS3-
TPSA36.36A^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
T18 T18 dockmulti_91311c650f2e_T18 3
native pose available
 2.6237375765059507 -24.0238 7 0.54 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 3.1110261312777627 -21.4293 11 0.52 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 2
native pose available
 3.1267889656501793 -23.5247 14 0.67 - Best pose
T18 — T18 3 poses · report dockmulti_91311c650f2e_T18
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
576 2.6237375765059507 -0.93282 -24.0238 3 12 7 0.54 - - - - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 30.5 Open pose
578 3.821904492519729 -0.893133 -16.4562 3 14 8 0.62 - - - - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 29.1 Open pose
577 6.796143925751116 -0.837595 -18.8402 4 12 6 0.46 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 22.3 Open pose
T02 — T02 2 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
778 3.1110261312777627 -0.925631 -21.4293 1 14 11 0.52 0.20 0.20 0.20 - no geometry warning; 9 clashes; 4 protein contact clashes; high strain Δ 22.3 Open pose
777 3.3069864070798087 -1.07038 -23.6945 3 16 16 0.76 0.40 0.40 0.40 - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 30.4 Open pose
T06 — T06 2 poses · report dockmulti_91311c650f2e_T06
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
460 3.1267889656501793 -0.982777 -23.5247 1 16 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 5 protein contact clashes; moderate strain Δ 18.5 Open pose
461 5.730656184982296 -0.836334 -12.5792 2 14 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 27.1 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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