FAIRMol

OHD_MAC_67

ID 352

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (14)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc1O

Formula: C20H13ClF3N7O2 | MW: 475.8180000000001

LogP: 4.692800000000002 | TPSA: 128.44

HBA/HBD: 9/4 | RotB: 5

InChIKey: CCDQNUTYAUDVHG-HBRQFSJYSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Trifluoromethyl Chlorine Fluorine ×3 Imine

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.752573-
DOCK_BASE_INTER_RANK-0.875130-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_FINAL_RANK6.069459-
DOCK_FINAL_RANK9.418458-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
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:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2011-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677251-
DOCK_MAX_CLASH_OVERLAP0.677296-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK5.396219-
DOCK_PRE_RANK7.610534-
DOCK_PRIMARY_POSE_ID2417-
DOCK_PRIMARY_POSE_ID26691-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY201;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_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-21.270400-
DOCK_SCORE-20.457500-
DOCK_SCORE_INTER-24.834900-
DOCK_SCORE_INTER-28.879300-
DOCK_SCORE_INTER_KCAL-5.931717-
DOCK_SCORE_INTER_KCAL-6.897705-
DOCK_SCORE_INTER_NORM-0.752573-
DOCK_SCORE_INTER_NORM-0.875130-
DOCK_SCORE_INTRA3.564540-
DOCK_SCORE_INTRA8.421810-
DOCK_SCORE_INTRA_KCAL0.851376-
DOCK_SCORE_INTRA_KCAL2.011516-
DOCK_SCORE_INTRA_NORM0.108017-
DOCK_SCORE_INTRA_NORM0.255206-
DOCK_SCORE_KCAL-5.080350-
DOCK_SCORE_KCAL-4.886192-
DOCK_SCORE_NORM-0.644557-
DOCK_SCORE_NORM-0.619924-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_FORMULAC20H13ClF3N7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.692800-
DOCK_SOURCE_LOGP4.692800-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_MW475.818000-
DOCK_SOURCE_NAMEOHD_MAC_67-
DOCK_SOURCE_NAMEOHD_MAC_67-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_STRAIN_DELTA23.220670-
DOCK_STRAIN_DELTA42.132058-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT13-
EXACT_MASS475.07713499600004Da
FORMULAC20H13ClF3N7O2-
HBA9-
HBD4-
LOGP4.692800000000002-
MOL_WEIGHT475.8180000000001g/mol
QED_SCORE0.18575147132765785-
ROTATABLE_BONDS5-
TPSA128.44A^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
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 6.06945880071311 -21.2704 17 0.81 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 6
native pose available
 9.418457666480709 -20.4575 15 0.79 - Best pose
T02 — T02 8 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
2417 6.06945880071311 -0.752573 -21.2704 4 18 17 0.81 0.20 0.20 0.20 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 23.2 Open pose
2415 7.288728643782759 -0.774897 -22.1119 5 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 39.1 Open pose
2414 7.551348689830008 -0.799903 -20.1438 4 18 17 0.81 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 10 protein contact clashes; high strain Δ 24.7 Open pose
2416 7.758890827683868 -0.786781 -22.8566 2 18 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 23.6 Open pose
2412 8.64002274057786 -0.68914 -16.9006 4 18 15 0.71 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.6 Open pose
2413 8.81239933825477 -0.788011 -15.732 6 18 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 36.7 Open pose
2411 10.616966366313823 -0.796232 -20.9812 5 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 38.8 Open pose
2410 12.18989543754936 -0.82635 -24.7848 5 13 9 0.43 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 23.7 Open pose
T13 — T13 6 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
1242 9.418457666480709 -0.87513 -20.4575 11 23 15 0.79 0.44 0.43 0.43 - no geometry warning; 15 clashes; 18 protein contact clashes; high strain Δ 42.1 Open pose
1238 10.226335323594125 -0.940274 -23.1449 11 24 15 0.79 0.44 0.43 0.43 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.7 Open pose
1237 12.265814991238258 -0.877215 -19.7034 7 18 13 0.68 0.44 0.57 0.71 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 38.4 Open pose
1240 13.274771078458699 -0.794748 -20.1122 15 23 16 0.84 0.78 0.71 0.71 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 33.9 Open pose
1239 15.680572642583229 -0.709839 -15.5357 8 18 13 0.68 0.56 0.71 0.71 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 38.0 Open pose
1241 17.207223853210625 -0.893034 -19.6221 14 22 14 0.74 0.56 0.57 0.57 - yes excluded; geometry warning; 15 clashes; 5 protein clashes; high strain Δ 31.9 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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