FAIRMol

OHD_MAC_70

ID 421

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: COc1cc(/C=N/Nc2ncnc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(OC)c1O

Formula: C22H17ClF3N7O3 | MW: 519.8710000000002

LogP: 5.004400000000002 | TPSA: 126.67000000000002

HBA/HBD: 10/3 | RotB: 7

InChIKey: MMNIPFCVSAVEFN-OWNKRRAQSA-N

Recognized patterns

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

Bio motif

Catechol ×2 ATP mimic pyrimidine ×2 Resorcinol 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 Chlorine Fluorine ×3 Aryl ether ×2 Imine Ether ×2

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.646710-
DOCK_BASE_INTER_RANK-0.536216-
DOCK_BASE_INTER_RANK-0.622632-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK7.425892-
DOCK_FINAL_RANK6.363909-
DOCK_FINAL_RANK9.872190-
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:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG711-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL3921-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR611-
DOCK_IFP::B:THR831-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.676968-
DOCK_MAX_CLASH_OVERLAP0.680167-
DOCK_MAX_CLASH_OVERLAP0.728227-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK5.736935-
DOCK_PRE_RANK5.263928-
DOCK_PRE_RANK8.584403-
DOCK_PRIMARY_POSE_ID2427-
DOCK_PRIMARY_POSE_ID16604-
DOCK_PRIMARY_POSE_ID26701-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ARG71;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR61;B:THR83;B:VAL156;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389;A:VAL392-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-20.625900-
DOCK_SCORE-18.997500-
DOCK_SCORE-16.916700-
DOCK_SCORE_INTER-23.281600-
DOCK_SCORE_INTER-19.303800-
DOCK_SCORE_INTER-22.414700-
DOCK_SCORE_INTER_KCAL-5.560717-
DOCK_SCORE_INTER_KCAL-4.610635-
DOCK_SCORE_INTER_KCAL-5.353661-
DOCK_SCORE_INTER_NORM-0.646710-
DOCK_SCORE_INTER_NORM-0.536216-
DOCK_SCORE_INTER_NORM-0.622632-
DOCK_SCORE_INTRA2.655690-
DOCK_SCORE_INTRA0.306234-
DOCK_SCORE_INTRA5.498090-
DOCK_SCORE_INTRA_KCAL0.634301-
DOCK_SCORE_INTRA_KCAL0.073143-
DOCK_SCORE_INTRA_KCAL1.313197-
DOCK_SCORE_INTRA_NORM0.073769-
DOCK_SCORE_INTRA_NORM0.008506-
DOCK_SCORE_INTRA_NORM0.152725-
DOCK_SCORE_KCAL-4.926414-
DOCK_SCORE_KCAL-4.537477-
DOCK_SCORE_KCAL-4.040486-
DOCK_SCORE_NORM-0.572941-
DOCK_SCORE_NORM-0.527710-
DOCK_SCORE_NORM-0.469907-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FORMULAC22H17ClF3N7O3-
DOCK_SOURCE_FORMULAC22H17ClF3N7O3-
DOCK_SOURCE_FORMULAC22H17ClF3N7O3-
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_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_HEAVY_ATOMS36.000000-
DOCK_SOURCE_LOGP5.004400-
DOCK_SOURCE_LOGP5.004400-
DOCK_SOURCE_LOGP5.004400-
DOCK_SOURCE_MW519.871000-
DOCK_SOURCE_MW519.871000-
DOCK_SOURCE_MW519.871000-
DOCK_SOURCE_NAMEOHD_MAC_70-
DOCK_SOURCE_NAMEOHD_MAC_70-
DOCK_SOURCE_NAMEOHD_MAC_70-
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_DELTA40.149283-
DOCK_STRAIN_DELTA30.333018-
DOCK_STRAIN_DELTA33.463109-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT13-
EXACT_MASS519.1033497440001Da
FORMULAC22H17ClF3N7O3-
HBA10-
HBD3-
LOGP5.004400000000002-
MOL_WEIGHT519.8710000000002g/mol
QED_SCORE0.22805815283730071-
ROTATABLE_BONDS7-
TPSA126.67000000000002A^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 3
native pose available
 6.36390892361661 -18.9975 13 0.62 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 7.425891728969734 -20.6259 14 0.67 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 3
native pose available
 9.87218966748651 -16.9167 16 0.84 - Best pose
T09 — T09 3 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
1407 6.36390892361661 -0.536216 -18.9975 5 16 13 0.62 0.29 0.17 0.17 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 30.3 Open pose
1408 6.756004408201418 -0.688728 -25.5942 1 20 19 0.90 0.14 0.17 0.17 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 41.6 Open pose
1409 8.02597583721291 -0.67288 -17.0857 1 19 18 0.86 0.14 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 43.1 Open pose
T02 — T02 4 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
2427 7.425891728969734 -0.64671 -20.6259 6 18 14 0.67 0.20 0.20 0.20 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 40.1 Open pose
2426 8.946921112760135 -0.69925 -19.2088 3 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 41.3 Open pose
2429 9.181012341284546 -0.647829 -15.0114 4 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 44.7 Open pose
2428 14.5348965311602 -0.83824 -24.4112 7 18 14 0.67 0.20 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 66.7 Open pose
T13 — T13 3 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
1252 9.87218966748651 -0.622632 -16.9167 9 19 16 0.84 0.56 0.57 0.57 - no geometry warning; 17 clashes; 19 protein contact clashes; high strain Δ 33.5 Open pose
1251 12.555466622347826 -0.774096 -26.4139 16 25 16 0.84 0.56 0.57 0.57 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 48.9 Open pose
1250 12.968508309992094 -0.589751 -13.4682 13 21 14 0.74 0.67 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 53.5 Open pose

Heterocycles & Functional Groups

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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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