FAIRMol

OHD_MAC_59

ID 3531

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: COc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc23)cc1O

Formula: C21H16F3N7O3 | MW: 471.3990000000001

LogP: 4.222200000000003 | TPSA: 126.67000000000002

HBA/HBD: 10/3 | RotB: 7

InChIKey: KNISNPIXSVICQS-GESPGMLMSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol Trifluoromethyl Fluorine ×3 Aryl ether ×2 Imine Ether ×2

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.699043-
DOCK_BASE_INTER_RANK-0.871904-
DOCK_BASE_INTER_RANK-0.674828-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.320083-
DOCK_FINAL_RANK4.217354-
DOCK_FINAL_RANK3.392725-
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:ALA1111-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1151-
DOCK_IFP::A:VAL531-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.676808-
DOCK_MAX_CLASH_OVERLAP0.676765-
DOCK_MAX_CLASH_OVERLAP0.679744-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.258583-
DOCK_PRE_RANK4.135860-
DOCK_PRE_RANK3.338227-
DOCK_PRIMARY_POSE_ID6415-
DOCK_PRIMARY_POSE_ID8475-
DOCK_PRIMARY_POSE_ID11906-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49;A:VAL115-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:PRO275;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-15.971300-
DOCK_SCORE-22.113600-
DOCK_SCORE-9.450400-
DOCK_SCORE_INTER-23.767500-
DOCK_SCORE_INTER-29.644700-
DOCK_SCORE_INTER-22.944100-
DOCK_SCORE_INTER_KCAL-5.676772-
DOCK_SCORE_INTER_KCAL-7.080518-
DOCK_SCORE_INTER_KCAL-5.480107-
DOCK_SCORE_INTER_NORM-0.699043-
DOCK_SCORE_INTER_NORM-0.871904-
DOCK_SCORE_INTER_NORM-0.674828-
DOCK_SCORE_INTRA6.746820-
DOCK_SCORE_INTRA7.531120-
DOCK_SCORE_INTRA13.493700-
DOCK_SCORE_INTRA_KCAL1.611451-
DOCK_SCORE_INTRA_KCAL1.798778-
DOCK_SCORE_INTRA_KCAL3.222916-
DOCK_SCORE_INTRA_NORM0.198436-
DOCK_SCORE_INTRA_NORM0.221504-
DOCK_SCORE_INTRA_NORM0.396875-
DOCK_SCORE_KCAL-3.814681-
DOCK_SCORE_KCAL-5.281745-
DOCK_SCORE_KCAL-2.257190-
DOCK_SCORE_NORM-0.469743-
DOCK_SCORE_NORM-0.650400-
DOCK_SCORE_NORM-0.277953-
DOCK_SCORE_RESTR1.049390-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.030864-
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_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H16F3N7O3-
DOCK_SOURCE_FORMULAC21H16F3N7O3-
DOCK_SOURCE_FORMULAC21H16F3N7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP4.222200-
DOCK_SOURCE_LOGP4.222200-
DOCK_SOURCE_LOGP4.222200-
DOCK_SOURCE_MW471.399000-
DOCK_SOURCE_MW471.399000-
DOCK_SOURCE_MW471.399000-
DOCK_SOURCE_NAMEOHD_MAC_59-
DOCK_SOURCE_NAMEOHD_MAC_59-
DOCK_SOURCE_NAMEOHD_MAC_59-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA126.670000-
DOCK_SOURCE_TPSA126.670000-
DOCK_SOURCE_TPSA126.670000-
DOCK_STRAIN_DELTA40.137483-
DOCK_STRAIN_DELTA48.567274-
DOCK_STRAIN_DELTA36.933436-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT18-
EXACT_MASS471.12667203200004Da
FORMULAC21H16F3N7O3-
HBA10-
HBD3-
LOGP4.222200000000003-
MOL_WEIGHT471.3990000000001g/mol
QED_SCORE0.26814594526807095-
ROTATABLE_BONDS7-
TPSA126.67000000000002A^2

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 selection_import_t18 1
native pose available
 3.3927247935037954 -9.4504 11 0.85 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.217354273435906 -22.1136 15 0.79 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.320083264195189 -15.9713 15 0.88 - Best pose
T18 — T18 1 poses · report selection_import_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
385 3.3927247935037954 -0.674828 -9.4504 6 16 11 0.85 - - - - no geometry warning; 15 clashes; 2 protein clashes; high raw intra; high strain Δ 36.9 Open pose
T13 — T13 1 poses · report selection_import_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
345 4.217354273435906 -0.871904 -22.1136 14 22 15 0.79 0.56 0.57 0.57 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 48.6 Open pose
T10 — T10 1 poses · report selection_import_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
319 4.320083264195189 -0.699043 -15.9713 12 16 15 0.88 0.54 0.55 0.64 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 40.1 Open pose
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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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