FAIRMol

KB_chagas_199

ID 307

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

SMILES: C[N@@H+](Cc1cccnc1)Cc1ccc(N2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)nc1

Formula: C27H31ClN5O+ | MW: 477.0320000000002

LogP: 2.7253000000000016 | TPSA: 53.77

HBA/HBD: 4/1 | RotB: 7

InChIKey: ZHSWAHMYNFUYLP-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

N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O H-bond donor Gatekeeper aromatic β-Turn mimetic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Tertiary amine ×2 Lactam Chlorine

Ring system

Benzene Pyridine ×2 Cyclopropane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.624929-
DOCK_BASE_INTER_RANK-0.703930-
DOCK_BASE_INTER_RANK-0.606052-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK5.581631-
DOCK_FINAL_RANK4.637747-
DOCK_FINAL_RANK7.045559-
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:ALA401-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
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:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
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:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.656585-
DOCK_MAX_CLASH_OVERLAP0.656580-
DOCK_MAX_CLASH_OVERLAP0.656692-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.734861-
DOCK_PRE_RANK3.523235-
DOCK_PRE_RANK6.202938-
DOCK_PRIMARY_POSE_ID802-
DOCK_PRIMARY_POSE_ID21118-
DOCK_PRIMARY_POSE_ID28733-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;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:ALA40;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ARG50;A:ASN20;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:LEU382;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_SCAFFOLDO=C(N1CCN(c2ccc(C[NH2+]Cc3cccnc3)cn2)CC1)C1(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(N1CCN(c2ccc(C[NH2+]Cc3cccnc3)cn2)CC1)C1(c2ccccc2)CC1-
DOCK_SCAFFOLDO=C(N1CCN(c2ccc(C[NH2+]Cc3cccnc3)cn2)CC1)C1(c2ccccc2)CC1-
DOCK_SCORE-20.819900-
DOCK_SCORE-22.854400-
DOCK_SCORE-20.241300-
DOCK_SCORE_INTER-21.247600-
DOCK_SCORE_INTER-23.933600-
DOCK_SCORE_INTER-20.605800-
DOCK_SCORE_INTER_KCAL-5.074904-
DOCK_SCORE_INTER_KCAL-5.716445-
DOCK_SCORE_INTER_KCAL-4.921613-
DOCK_SCORE_INTER_NORM-0.624929-
DOCK_SCORE_INTER_NORM-0.703930-
DOCK_SCORE_INTER_NORM-0.606052-
DOCK_SCORE_INTRA0.427721-
DOCK_SCORE_INTRA1.079220-
DOCK_SCORE_INTRA0.364434-
DOCK_SCORE_INTRA_KCAL0.102159-
DOCK_SCORE_INTRA_KCAL0.257767-
DOCK_SCORE_INTRA_KCAL0.087044-
DOCK_SCORE_INTRA_NORM0.012580-
DOCK_SCORE_INTRA_NORM0.031742-
DOCK_SCORE_INTRA_NORM0.010719-
DOCK_SCORE_KCAL-4.972750-
DOCK_SCORE_KCAL-5.458682-
DOCK_SCORE_KCAL-4.834554-
DOCK_SCORE_NORM-0.612349-
DOCK_SCORE_NORM-0.672189-
DOCK_SCORE_NORM-0.595333-
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_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FORMULAC27H31ClN5O+-
DOCK_SOURCE_FORMULAC27H31ClN5O+-
DOCK_SOURCE_FORMULAC27H31ClN5O+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP2.725300-
DOCK_SOURCE_LOGP2.725300-
DOCK_SOURCE_LOGP2.725300-
DOCK_SOURCE_MW477.032000-
DOCK_SOURCE_MW477.032000-
DOCK_SOURCE_MW477.032000-
DOCK_SOURCE_NAMEKB_chagas_199-
DOCK_SOURCE_NAMEKB_chagas_199-
DOCK_SOURCE_NAMEKB_chagas_199-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA53.770000-
DOCK_SOURCE_TPSA53.770000-
DOCK_SOURCE_TPSA53.770000-
DOCK_STRAIN_DELTA26.112831-
DOCK_STRAIN_DELTA30.575200-
DOCK_STRAIN_DELTA26.043678-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT11-
DOCK_TARGETT14-
EXACT_MASS476.22116471209Da
FORMULAC27H31ClN5O+-
HBA4-
HBD1-
LOGP2.7253000000000016-
MOL_WEIGHT477.0320000000002g/mol
QED_SCORE0.5694236099233366-
ROTATABLE_BONDS7-
TPSA53.77A^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 2
native pose available
 4.637747004968988 -22.8544 15 0.83 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 3
native pose available
 5.581630642788982 -20.8199 17 0.81 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 2
native pose available
 7.045558729880983 -20.2413 9 0.60 - Best pose
T11 — T11 2 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
602 4.637747004968988 -0.70393 -22.8544 3 19 15 0.83 0.20 0.20 0.25 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 30.6 Open pose
601 5.9757456916700775 -0.689254 -23.4611 3 18 13 0.72 0.40 0.40 0.25 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 32.0 Open pose
T02 — T02 3 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
802 5.581630642788982 -0.624929 -20.8199 0 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 26.1 Open pose
801 7.2387087016286875 -0.750993 -22.2425 1 19 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 35.5 Open pose
803 7.3985996944900485 -0.778071 -25.8206 1 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
T14 — T14 2 poses · report dockmulti_91311c650f2e_T14
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
712 7.045558729880983 -0.606052 -20.2413 3 17 9 0.60 0.17 0.20 0.20 - no geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 26.0 Open pose
713 6.167659778065712 -0.495929 -16.5801 3 16 7 0.47 0.00 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.9 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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