FAIRMol

OHD_MAC_40

ID 1384

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

SMILES: NNc1ncnc2c(Nc3cccc(Cl)c3)ncnc12

Formula: C12H10ClN7 | MW: 287.71400000000006

LogP: 2.102399999999999 | TPSA: 101.64

HBA/HBD: 7/3 | RotB: 3

InChIKey: PZSOINUGKPZLHA-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×4 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×3

Functional group

Secondary amine Chlorine Hydrazine

Ring system

Benzene Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.688720-
DOCK_BASE_INTER_RANK-1.786890-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK3.629820-
DOCK_FINAL_RANK3.522126-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.677672-
DOCK_MAX_CLASH_OVERLAP0.677594-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.579940-
DOCK_PRE_RANK2.895992-
DOCK_PRIMARY_POSE_ID11358-
DOCK_PRIMARY_POSE_ID13963-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:LEU208;A:LEU209;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LYS178;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ncnc3cncnc23)cc1-
DOCK_SCORE-28.434300-
DOCK_SCORE-30.308800-
DOCK_SCORE_INTER-33.774300-
DOCK_SCORE_INTER-35.737800-
DOCK_SCORE_INTER_KCAL-8.066856-
DOCK_SCORE_INTER_KCAL-8.535831-
DOCK_SCORE_INTER_NORM-1.688720-
DOCK_SCORE_INTER_NORM-1.786890-
DOCK_SCORE_INTRA5.340050-
DOCK_SCORE_INTRA5.429020-
DOCK_SCORE_INTRA_KCAL1.275450-
DOCK_SCORE_INTRA_KCAL1.296700-
DOCK_SCORE_INTRA_NORM0.267003-
DOCK_SCORE_INTRA_NORM0.271451-
DOCK_SCORE_KCAL-6.791419-
DOCK_SCORE_KCAL-7.239136-
DOCK_SCORE_NORM-1.421710-
DOCK_SCORE_NORM-1.515440-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_FORMULAC12H10ClN7-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_HEAVY_ATOMS20.000000-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_LOGP2.102400-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_MW287.714000-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_NAMEOHD_MAC_40-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA101.640000-
DOCK_SOURCE_TPSA101.640000-
DOCK_STRAIN_DELTA29.498000-
DOCK_STRAIN_DELTA22.435576-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT08-
EXACT_MASS287.068621Da
FORMULAC12H10ClN7-
HBA7-
HBD3-
LOGP2.102399999999999-
MOL_WEIGHT287.71400000000006g/mol
QED_SCORE0.5006275579719243-
ROTATABLE_BONDS3-
TPSA101.64A^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
T08 T08 dockmulti_91311c650f2e_T08 1
native pose available
 3.5221263519737596 -30.3088 14 0.74 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 1
native pose available
 3.6298202138752313 -28.4343 11 0.58 - Best pose
T08 — T08 1 poses · report dockmulti_91311c650f2e_T08
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
1110 3.5221263519737596 -1.78689 -30.3088 12 14 14 0.74 0.67 0.60 0.80 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 22.4 Open pose
T07 — T07 1 poses · report dockmulti_91311c650f2e_T07
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
920 3.6298202138752313 -1.68872 -28.4343 9 12 11 0.58 0.67 0.60 0.60 - no geometry warning; 9 clashes; 7 protein contact clashes; high strain Δ 29.5 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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