FAIRMol

KB_HAT_116

ID 1185

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (4)
2D structure

SMILES: O=C1NCc2cccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Br)c21

Formula: C18H20BrN5O2 | MW: 418.29500000000024

LogP: 2.9415000000000004 | TPSA: 99.17

HBA/HBD: 6/4 | RotB: 4

InChIKey: FXBMSOUCVOGAEP-HAQNSBGRSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine ×3 Alcohol Lactam Bromine

Ring system

Benzene Pyrimidine Cyclohexane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.929136-
DOCK_BASE_INTER_RANK-1.057660-
DOCK_BASE_INTER_RANK-0.666292-
DOCK_BASE_INTER_RANK-0.890984-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.218290-
DOCK_FINAL_RANK5.186796-
DOCK_FINAL_RANK4.106980-
DOCK_FINAL_RANK4.189494-
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:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
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_OVERLAP0.681311-
DOCK_MAX_CLASH_OVERLAP0.681240-
DOCK_MAX_CLASH_OVERLAP0.681301-
DOCK_MAX_CLASH_OVERLAP0.681313-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.720990-
DOCK_PRE_RANK4.590756-
DOCK_PRE_RANK3.313147-
DOCK_PRE_RANK3.414643-
DOCK_PRIMARY_POSE_ID8929-
DOCK_PRIMARY_POSE_ID25802-
DOCK_PRIMARY_POSE_ID47516-
DOCK_PRIMARY_POSE_ID50330-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO113;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:SER394;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCORE-21.577300-
DOCK_SCORE-30.187900-
DOCK_SCORE-19.985400-
DOCK_SCORE-25.807900-
DOCK_SCORE_INTER-24.157500-
DOCK_SCORE_INTER-27.499100-
DOCK_SCORE_INTER-17.323600-
DOCK_SCORE_INTER-23.165600-
DOCK_SCORE_INTER_KCAL-5.769922-
DOCK_SCORE_INTER_KCAL-6.568050-
DOCK_SCORE_INTER_KCAL-4.137673-
DOCK_SCORE_INTER_KCAL-5.533011-
DOCK_SCORE_INTER_NORM-0.929136-
DOCK_SCORE_INTER_NORM-1.057660-
DOCK_SCORE_INTER_NORM-0.666292-
DOCK_SCORE_INTER_NORM-0.890984-
DOCK_SCORE_INTRA2.576110-
DOCK_SCORE_INTRA-2.688860-
DOCK_SCORE_INTRA-2.661780-
DOCK_SCORE_INTRA-2.642340-
DOCK_SCORE_INTRA_KCAL0.615294-
DOCK_SCORE_INTRA_KCAL-0.642223-
DOCK_SCORE_INTRA_KCAL-0.635756-
DOCK_SCORE_INTRA_KCAL-0.631112-
DOCK_SCORE_INTRA_NORM0.099081-
DOCK_SCORE_INTRA_NORM-0.103418-
DOCK_SCORE_INTRA_NORM-0.102376-
DOCK_SCORE_INTRA_NORM-0.101629-
DOCK_SCORE_KCAL-5.153652-
DOCK_SCORE_KCAL-7.210259-
DOCK_SCORE_KCAL-4.773433-
DOCK_SCORE_KCAL-6.164114-
DOCK_SCORE_NORM-0.829895-
DOCK_SCORE_NORM-1.161070-
DOCK_SCORE_NORM-0.768668-
DOCK_SCORE_NORM-0.992613-
DOCK_SCORE_RESTR0.004167-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000160-
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_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_STRAIN_DELTA20.288335-
DOCK_STRAIN_DELTA21.934009-
DOCK_STRAIN_DELTA25.230544-
DOCK_STRAIN_DELTA24.914179-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT06-
DOCK_TARGETT13-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS417.08003698Da
FORMULAC18H20BrN5O2-
HBA6-
HBD4-
LOGP2.9415000000000004-
MOL_WEIGHT418.29500000000024g/mol
QED_SCORE0.6096474956235718-
ROTATABLE_BONDS4-
TPSA99.17A^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
T20 T20 dockmulti_91311c650f2e_T20 1
native pose available
 4.106979763265646 -19.9854 8 1.00 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 1
native pose available
 4.18949420868741 -25.8079 13 0.93 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 1
native pose available
 5.186796334287111 -30.1879 16 0.84 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 1
native pose available
 5.2182901650048805 -21.5773 16 0.76 - Best pose
T20 — T20 1 poses · report dockmulti_91311c650f2e_T20
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
551 4.106979763265646 -0.666292 -19.9854 6 10 8 1.00 1.00 1.00 1.00 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 25.2 Open pose
T21 — T21 1 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
474 4.18949420868741 -0.890984 -25.8079 6 16 13 0.93 0.42 0.56 0.62 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 24.9 Open pose
T13 — T13 1 poses · report dockmulti_91311c650f2e_T13
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
353 5.186796334287111 -1.05766 -30.1879 9 19 16 0.84 0.44 0.43 0.43 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 21.9 Open pose
T06 — T06 1 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
350 5.2182901650048805 -0.929136 -21.5773 1 19 16 0.76 0.20 0.25 0.25 - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 20.3 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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